Lipinski Evaluation of Drug Molecules

library(LipinskiFilters)
#> Loading required package: cowplot
#> Loading required package: rcdk
#> Loading required package: rcdklibs
#> Loading required package: rJava
#> Loading required package: ggplot2

Set working directory containing co-catenated compounds in SDF format

file<-system.file("extdata", "test.sdf", package = "LipinskiFilters")

Read sdf molecules

mols<-load.molecules(file)

Computing Molecular Properties You can compute molecular properties using the compute_properties function. Here’s an example:

properties <- compute_properties(mols)
print(properties)
#>           MW nHBDon nHBAcc TopoPSA  ALogP
#> 1   356.4180      2      3   54.38 5.8914
#> 2   451.5605      2      3   70.50 8.1237
#> 3   358.3885      1      3   85.22 3.9521
#> 4   472.4570      4      8  159.72 5.6735
#> 5   310.3720      1      3   75.99 3.7630
#> 6   524.5732      4      4  127.86 6.3384
#> 7   406.4993      1      4   90.90 4.8441
#> 8   637.7222      0      5  107.66 7.0274
#> 9   554.5051      0      3   55.84 6.4874
#> 10  411.6242      1      4   35.58 4.2339
#> 11  390.4999      1      3   79.46 4.1867
#> 12  476.0349      0      3   62.90 7.2190
#> 13  400.9424      1      3   45.48 3.8604
#> 14  384.4878      1      3   35.94 4.0949
#> 15  393.4003      1      3   49.77 4.5734
#> 16  354.4618      1      3   26.71 4.1113
#> 17  571.6646      0      4   54.45 6.8874
#> 18  388.5062      2      4   61.02 4.4830
#> 19  445.5213      2      4   44.37 4.7031
#> 20  218.2522      0      4   41.90 0.9043
#> 21  357.7981      1      7   78.66 2.1145
#> 22  414.4816      0      5  107.35 4.2277
#> 23  400.4549      0      5  107.35 3.7415
#> 24  303.3810      2      5   99.33 2.8064
#> 25  362.4290      3      7   82.18 3.7992
#> 26  362.4326      1      2   15.27 4.3255
#> 27  418.5753      0      3   33.53 4.7073
#> 28  413.5125      2      3   61.27 4.8044
#> 29  479.9994      2      4   62.83 4.5669
#> 30  438.8961      1      4   50.80 3.6605
#> 31  586.7410      1      5  118.62 5.9067
#> 32  425.9519      1      5   48.83 4.6466
#> 33  463.9572      0      4  109.53 4.4949
#> 34  465.5855      1      4   63.27 4.6322
#> 35  462.4235      1      4   44.81 3.1807
#> 36  434.5526      1      4   86.88 4.5343
#> 37  462.6058      1      4   86.88 4.8900
#> 38  448.5792      1      4   86.88 4.5412
#> 39  409.5032      1      4  103.68 3.6894
#> 40  468.9976      1      4   86.88 5.1987
#> 41  391.4820      2      3   48.13 3.9869
#> 42  484.5872      1      4   67.87 5.2310
#> 43  413.5157      2      5   64.26 3.7656
#> 44  398.5011      2      4   61.02 4.6285
#> 45  495.0604      2      6   67.50 4.7107
#> 46  497.7411      1      6   79.95 4.4994
#> 47  458.6204      1      4   78.40 6.0283
#> 48  444.5938      1      4   78.40 5.5421
#> 49  397.5356      1      5   80.89 3.5364
#> 50  493.5983      1      5   90.87 4.6224
#> 51  453.5748      1      4   63.27 4.0869
#> 52  367.3992      2      6   87.74 2.8245
#> 53  456.9675      1      5   58.12 4.3794
#> 54  456.9675      1      5   58.12 4.3794
#> 55  460.5275      2      2   75.82 6.6530
#> 56  459.6084      1      5   81.64 4.6594
#> 57  423.4221      1      5  115.94 3.7888
#> 58  487.0161      1      6   83.15 3.6188
#> 59  420.4806      1      5  121.98 3.4845
#> 60  445.5113      1      6   82.71 3.0586
#> 61  340.7793      0      3   33.20 4.6625
#> 62  367.3992      1      2   86.48 4.0561
#> 63  383.4815      1      4   59.00 4.2014
#> 64  480.5780      0      5   84.53 5.2072
#> 65  395.5197      0      4   83.56 4.6735
#> 66  376.4243      1      2   47.17 4.9369
#> 67  458.6188      1      4   96.86 4.5785
#> 68  450.5735      1      4   77.88 5.4409
#> 69  426.5789      1      3  133.00 5.8538
#> 70  420.5501      1      3  104.76 5.9004
#> 71  425.9519      1      5   48.83 4.7928
#> 72  354.8059      2      3   41.13 5.5209
#> 73  363.4536      1      4   54.46 4.6697
#> 74  405.4904      1      4   63.69 4.8729
#> 75  396.9106      1      3   41.57 4.2710
#> 76  434.5316      1      5   66.93 4.2618
#> 77  341.7193      1      4   55.11 4.4876
#> 78  405.4904      0      4   54.90 3.8560
#> 79  339.3460      1      2   86.48 3.3585
#> 80  389.7904      1      2   95.71 3.5203
#> 81  359.7643      1      2   86.48 3.5367
#> 82  416.5167      1      5  121.98 3.5627
#> 83  384.4937      1      5   74.86 3.8988
#> 84  397.4925      1      3   90.68 4.3726
#> 85  431.5487      1      3   87.66 7.1551
#> 86  510.4217      1      2   38.33 6.6888
#> 87  326.4419      0      3   99.56 4.6354
#> 88  249.7397      2      3   36.95 2.1546
#> 89  292.3325      0      3   41.90 3.7709
#> 90  293.3173      0      2   47.89 3.9411
#> 91  283.7096      0      2   38.66 4.2731
#> 92  273.3276      1      3   49.77 3.0997
#> 93  314.4194      1      2   46.53 6.0850
#> 94  267.3295      1      4   55.11 3.2326
#> 95  368.6529      2      3   49.33 4.3242
#> 96  468.3386      0      5   74.30 3.1425
#> 97  328.1602      0      2   38.66 4.3571
#> 98  420.5034      2      3   58.29 6.8663
#> 99  315.6754      2      3   49.33 3.9540
#> 100 403.9084      1      5  125.49 4.1159
#> 101 327.6927      1      4   55.11 4.0014
#> 102 494.5455      2      8  110.98 2.0218
#> 103 413.5765      1      2   57.34 6.2161
#> 104 559.6258      1      5   53.40 6.4241
#> 105 286.3280      0      2   34.89 4.2707
#> 106 294.4395      3      6   74.76 4.1261
#> 107 592.6492      1      4   67.87 6.9870
#> 108 274.3156      1      2   64.36 3.0657
#> 109 411.9494      1      3   72.22 5.7612
#> 110 301.4050      1      2   67.54 3.8328
#> 111 346.4208      2      4   86.44 3.8400
#> 112 465.6113      0      2   65.24 7.6743
#> 113 377.8626      1      2   56.79 4.3119
#> 114 347.8365      1      2   47.56 4.3283
#> 115 314.4658      2      2   37.19 4.2308
#> 116 353.3726      2      6   87.74 1.6457
#> 117 385.8657      1      3   83.64 5.0629
#> 118 500.5677      1      6  113.73 5.0774
#> 119 460.5468      0      5   86.64 6.0652
#> 120 546.5889      1      6   75.71 5.7672
#> 121 338.2720      2      2   32.26 4.8755
#> 122 479.5309      2      7   98.09 2.7260
#> 123 310.4340      2      2   37.19 4.2018
#> 124 459.9218      0      3   57.53 6.8199
#> 125 309.3167      0      2   57.12 3.5759
#> 126 292.5033      1      2   15.27 3.8729
#> 127 367.5252      2      3   41.49 4.7391
#> 128 281.2700      2      3   96.21 3.2356
#> 129 282.5511      1      2   38.33 3.0808
#> 130 391.8892      2      2   59.95 4.4488
#> 131 343.3794      2      3   67.01 4.0389
#> 132 621.7718      0      7   94.76 8.0416
#> 133 370.4860      2      4   61.80 3.9713
#> 134 659.6837      0      4   91.37 6.4236
#> 135 468.0990      0      3   53.26 8.6561
#> 136 422.3131      1      2   56.79 4.3959
#> 137 357.4043      1      5   75.02 1.7787
#> 138 387.4767      1      2   31.92 5.8080
#> 139 286.7534      0      1   26.30 4.2597
#> 140 377.8626      2      2   59.95 4.1000
#> 141 364.4384      1      4   60.45 5.0167
#> 142 657.7540      0      5   80.75 7.0971
#> 143 338.2720      2      2   32.26 4.9542
#> 144 347.8365      2      2   50.72 4.1164
#> 145 359.4013      2      6  115.98 1.5991
#> 146 494.6477      1      5   96.11 4.7480
#> 147 386.4920      0      6   80.29 3.4616
#> 148 436.5684      1      4   90.79 5.2410
#> 149 335.4435      1      3   46.92 4.1187
#> 150 410.4207      2      8  115.22 1.0092
#> 151 334.3693      1      2   73.91 3.5003
#> 152 322.4447      2      2   37.19 4.4796
#> 153 574.2378      2      2   37.19 5.6360
#> 154 631.7167      0      4   72.91 6.8546
#> 155 496.6825      2      4   76.66 4.9598
#> 156 349.8524      2      2   50.72 3.7984
#> 157 261.7471      2      2   32.26 3.7257
#> 158 337.4179      2      2   40.71 5.3601
#> 159 308.4181      2      2   37.19 4.0234
#> 160 309.8126      0      3   57.78 3.5043
#> 161 419.4755      2      4   67.27 5.7020
#> 162 367.2702      2      3   46.42 3.8192
#> 163 282.1639      1      2   46.53 2.6255
#> 164 312.1899      1      2   55.76 2.6091
#> 165 394.4213      1      2   92.37 3.4675
#> 166 487.7631      2      4   71.45 6.1295
#> 167 453.3181      2      4   71.45 5.4651
#> 168 432.8997      2      4   71.45 5.2869
#> 169 447.5288      2      4   67.27 6.1951
#> 170 279.3994      0      2   54.84 3.0059
#> 171 395.7213      1      3   26.71 4.5898
#> 172 321.7992      2      2   50.72 3.6366
#> 173 401.8857      2      3   49.33 5.5740
#> 174 354.4021      2      4   62.22 4.1527
#> 175 484.9539      1      6  113.73 4.8334
#> 176 359.4180      0      2   54.73 5.2512
#> 177 398.4547      0      3   51.13 4.5674
#> 178 500.1858      1      3   55.87 5.9747
#> 179 367.4821      1      3   49.77 4.2540
#> 180 334.3859      2      5   67.43 3.5116
#> 181 453.5382      1      4   54.57 8.5045
#> 182 286.1973      0      2   20.31 4.1286
#> 183 371.4535      1      2   63.63 4.8129
#> 184 420.3231      1      2   54.40 5.5777
#> 185 361.2225      3      3   65.12 4.6665
#> 186 332.5052      3      3   76.38 4.5174
#> 187 272.3013      0      3   42.85 4.1662
#> 188 337.1703      0      3   42.85 4.4284
#> 189 293.3173      1      4   55.40 3.1658
#> 190 327.4267      1      4  108.42 3.3785
#> 191 360.2296      1      4   83.12 3.5851
#> 192 415.5751      1      5   98.92 5.1112
#> 193 357.4060      2      3   67.01 4.3877
#> 194 278.7097      2      3   41.13 3.8790
#> 195 422.4364      3      5  100.02 4.2352
#> 196 378.4876      1      5   88.00 3.7843
#> 197 431.3125      1      4   54.71 4.9098
#> 198 265.3917      2      2   41.49 3.4042
#> 199 362.2676      2      4   56.84 3.9056
#> 200 440.5173      3      7  123.77 3.5500
#> 201 329.3726      2      5   66.07 2.4152
#> 202 480.5796      2      2   92.67 7.2172
#> 203 245.3174      1      2   38.33 3.5255
#> 204 358.4355      0      2   24.72 6.4826
#> 205 496.0004      1      2   47.67 7.4397
#> 206 417.4299      0      2   48.00 5.0091
#> 207 256.3865      1      2   27.09 4.9299
#> 208 335.8291      1      5   54.46 2.8947
#> 209 368.9037      1      4   41.05 4.9191
#> 210 470.1598      2      4   49.84 6.9694
#> 211 393.4829      2      7   88.86 2.4314
#> 212 440.2853      0      5   74.30 2.4449
#> 213 466.5579      1      8  112.31 2.0966
#> 214 416.2870      1      4   39.60 4.4058
#> 215 290.2438      1      4   50.70 4.1130
#> 216 290.2438      1      4   51.81 4.4057
#> 217 335.3109      0      3   94.35 3.4978
#> 218 362.4225      1      4   58.64 3.5192
#> 219 372.4174      2      2   67.37 5.0988
#> 220 373.4054      2      3   76.24 4.0225
#> 221 442.3078      2      3   57.78 5.7121
#> 222 427.3140      1      5   88.00 2.3543
#> 223 441.3181      1      4   54.71 4.3294
#> 224 420.6770      2      5   71.09 4.2420
#> 225 383.6675      1      3   45.48 4.3217
#> 226 420.5050      1      6   66.93 3.8737
#> 227 412.4846      3      5   86.88 4.7220
#> 228 382.2433      2      3   57.78 5.3841
#> 229 440.4484      4      6  107.89 4.4248
#> 230 366.3400      1      4   50.70 5.0847
#> 231 434.4846      1      3   87.92 5.5356
#> 232 380.4378      1      4   69.68 4.7102
#> 233 357.2446      1      2   34.15 4.9298
#> 234 430.5048      4      4  109.40 5.1926
#> 235 441.8562      1      5   87.07 5.0419
#> 236 403.4314      2      3   85.47 4.0061
#> 237 307.3697      1      4  101.58 2.0459
#> 238 456.5075      0      5   68.31 4.3195
#> 239 382.8634      1      5   88.00 2.2703
#> 240 381.8130      2      5   80.32 2.8968
#> 241 232.7091      0      2   16.13 3.3039
#> 242 319.3579      1      3   67.05 3.1872
#> 243 349.5168      1      4  108.42 4.4641
#> 244 303.7839      0      1   21.70 4.2684
#> 245 315.8377      0      1   12.47 5.3364
#> 246 312.4153      1      3  108.00 4.3189
#> 247 332.3501      0      2   56.51 5.3178
#> 248 189.2142      1      3   61.03 1.4288
#> 249 200.2800      1      2   27.09 3.1051
#> 250 318.3235      0      2   56.51 4.8316
#> 251 348.1807      2      3   62.47 4.8811
#> 252 341.4098      1      5   63.59 5.1999
#> 253 293.5307      0      1   35.53 3.1341
#> 254 287.7845      0      1   12.47 4.9084
#> 255 287.3591      1      3   51.80 4.4471
#> 256 268.1389      1      2   29.10 3.4358
#> 257 280.1604      1      2   29.10 3.8341
#> 258 201.2648      1      2   29.10 3.0857
#> 259 279.3370      1      4   44.70 2.6761
#> 260 265.3104      1      4   44.70 2.1899
#> 261 320.3890      2      4   59.07 4.3199
#> 262 326.3952      2      4   49.84 5.3906
#> 263 289.3319      3      3   60.94 3.9204
#> 264 273.7180      3      3   60.94 3.6764
#> 265 312.4068      1      3   35.94 3.1606
#> 266 199.2489      1      2   29.10 2.6950
#> 267 252.3149      2      3   57.94 2.6862
#> 268 254.3275      0      2   15.71 3.7398
#> 269 267.3505      1      3   66.05 4.0883
#> 270 298.7674      1      2   34.15 4.4970
#> 271 333.5731      2      3   41.13 4.7216
#> 272 274.3829      1      3   60.58 3.4279
#> 273 319.4203      1      2   75.80 3.5610
#> 274 331.4150      0      4   47.57 3.9406
#> 275 310.4151      1      3   70.23 4.6406
#> 276 245.2743      1      4   55.40 2.3200
#> 277 298.7674      1      2   34.15 4.5632
#> 278 319.4441      1      3   28.16 4.0719
#> 279 348.3959      1      5   68.29 3.9967
#> 280 287.3144      1      4   72.28 1.6009
#> 281 321.4169      1      3   37.39 4.3436
#> 282 280.3218      2      3   54.38 3.5652
#> 283 336.3852      1      4   60.45 3.5963
#> 284 274.3189      1      4   69.16 4.2202
#> 285 308.4423      1      2   53.16 6.2690
#> 286 245.2743      1      4   55.40 2.3200
#> 287 268.3541      0      2   15.71 4.0886
#> 288 268.3110      0      2   24.94 3.5243
#> 289 278.3059      1      2   55.13 3.2718
#> 290 345.8272      2      5   66.07 2.8741
#> 291 275.3085      1      4   55.11 3.2015
#> 292 359.4682      0      4   47.57 4.7719
#> 293 346.3966      0      5   49.85 3.3648
#> 294 228.3333      1      2   27.09 4.0175
#> 295 309.4061      0      4   28.07 3.4386
#> 296 323.3466      2      4   86.47 2.5607
#> 297 368.4751      1      4   31.40 5.0228
#> 298 501.3643      3      5   86.88 6.1688
#> 299 448.3646      2      4   49.84 7.3572
#> 300 291.3908      1      3   28.16 3.9106
#> 301 260.3386      2      6   83.24 1.1216
#> 302 277.7929      1      3   28.16 3.3257
#> 303 288.3008      0      3   52.08 3.6636
#> 304 325.5883      2      3   41.13 3.9357
#> 305 261.4030      2      2   32.26 4.3590
#> 306 355.4332      1      4   37.39 4.3247
#> 307 307.4333      1      3   28.16 3.6321
#> 308 270.3286      1      1   28.68 4.7890
#> 309 293.4067      1      3   28.16 3.5697
#> 310 199.2489      1      2   29.10 2.7816
#> 311 350.0277      2      3   41.13 5.1805
#> 312 281.1344      2      2   40.46 4.0663
#> 313 389.5341      1      4   29.95 4.7640
#> 314 279.3801      1      3   28.16 3.3630
#> 315 608.7247      1      3   72.86 6.9672
#> 316 324.4175      1      3   45.59 2.6207

Creating Lipinski Plots Visualize Lipinski Rule of Five parameters using the create_lipinski_plots function:

create_lipinski_plots(properties)

Druglikeness evaluation

assess_drug_likeness(properties)
#>           MW nHBDon nHBAcc TopoPSA  ALogP DrugLikeness
#> 1   356.4180      2      3   54.38 5.8914         Pass
#> 2   451.5605      2      3   70.50 8.1237         Fail
#> 3   358.3885      1      3   85.22 3.9521         Pass
#> 4   472.4570      4      8  159.72 5.6735         Fail
#> 5   310.3720      1      3   75.99 3.7630         Fail
#> 6   524.5732      4      4  127.86 6.3384         Fail
#> 7   406.4993      1      4   90.90 4.8441         Fail
#> 8   637.7222      0      5  107.66 7.0274         Fail
#> 9   554.5051      0      3   55.84 6.4874         Fail
#> 10  411.6242      1      4   35.58 4.2339         Fail
#> 11  390.4999      1      3   79.46 4.1867         Pass
#> 12  476.0349      0      3   62.90 7.2190         Fail
#> 13  400.9424      1      3   45.48 3.8604         Pass
#> 14  384.4878      1      3   35.94 4.0949         Fail
#> 15  393.4003      1      3   49.77 4.5734         Fail
#> 16  354.4618      1      3   26.71 4.1113         Pass
#> 17  571.6646      0      4   54.45 6.8874         Fail
#> 18  388.5062      2      4   61.02 4.4830         Pass
#> 19  445.5213      2      4   44.37 4.7031         Fail
#> 20  218.2522      0      4   41.90 0.9043         Fail
#> 21  357.7981      1      7   78.66 2.1145         Pass
#> 22  414.4816      0      5  107.35 4.2277         Fail
#> 23  400.4549      0      5  107.35 3.7415         Pass
#> 24  303.3810      2      5   99.33 2.8064         Fail
#> 25  362.4290      3      7   82.18 3.7992         Fail
#> 26  362.4326      1      2   15.27 4.3255         Pass
#> 27  418.5753      0      3   33.53 4.7073         Fail
#> 28  413.5125      2      3   61.27 4.8044         Pass
#> 29  479.9994      2      4   62.83 4.5669         Fail
#> 30  438.8961      1      4   50.80 3.6605         Fail
#> 31  586.7410      1      5  118.62 5.9067         Fail
#> 32  425.9519      1      5   48.83 4.6466         Fail
#> 33  463.9572      0      4  109.53 4.4949         Pass
#> 34  465.5855      1      4   63.27 4.6322         Fail
#> 35  462.4235      1      4   44.81 3.1807         Fail
#> 36  434.5526      1      4   86.88 4.5343         Pass
#> 37  462.6058      1      4   86.88 4.8900         Fail
#> 38  448.5792      1      4   86.88 4.5412         Pass
#> 39  409.5032      1      4  103.68 3.6894         Fail
#> 40  468.9976      1      4   86.88 5.1987         Fail
#> 41  391.4820      2      3   48.13 3.9869         Pass
#> 42  484.5872      1      4   67.87 5.2310         Fail
#> 43  413.5157      2      5   64.26 3.7656         Pass
#> 44  398.5011      2      4   61.02 4.6285         Fail
#> 45  495.0604      2      6   67.50 4.7107         Fail
#> 46  497.7411      1      6   79.95 4.4994         Pass
#> 47  458.6204      1      4   78.40 6.0283         Fail
#> 48  444.5938      1      4   78.40 5.5421         Fail
#> 49  397.5356      1      5   80.89 3.5364         Fail
#> 50  493.5983      1      5   90.87 4.6224         Fail
#> 51  453.5748      1      4   63.27 4.0869         Pass
#> 52  367.3992      2      6   87.74 2.8245         Fail
#> 53  456.9675      1      5   58.12 4.3794         Pass
#> 54  456.9675      1      5   58.12 4.3794         Fail
#> 55  460.5275      2      2   75.82 6.6530         Fail
#> 56  459.6084      1      5   81.64 4.6594         Pass
#> 57  423.4221      1      5  115.94 3.7888         Fail
#> 58  487.0161      1      6   83.15 3.6188         Fail
#> 59  420.4806      1      5  121.98 3.4845         Fail
#> 60  445.5113      1      6   82.71 3.0586         Fail
#> 61  340.7793      0      3   33.20 4.6625         Pass
#> 62  367.3992      1      2   86.48 4.0561         Fail
#> 63  383.4815      1      4   59.00 4.2014         Pass
#> 64  480.5780      0      5   84.53 5.2072         Fail
#> 65  395.5197      0      4   83.56 4.6735         Fail
#> 66  376.4243      1      2   47.17 4.9369         Pass
#> 67  458.6188      1      4   96.86 4.5785         Fail
#> 68  450.5735      1      4   77.88 5.4409         Fail
#> 69  426.5789      1      3  133.00 5.8538         Fail
#> 70  420.5501      1      3  104.76 5.9004         Fail
#> 71  425.9519      1      5   48.83 4.7928         Pass
#> 72  354.8059      2      3   41.13 5.5209         Fail
#> 73  363.4536      1      4   54.46 4.6697         Pass
#> 74  405.4904      1      4   63.69 4.8729         Fail
#> 75  396.9106      1      3   41.57 4.2710         Fail
#> 76  434.5316      1      5   66.93 4.2618         Pass
#> 77  341.7193      1      4   55.11 4.4876         Fail
#> 78  405.4904      0      4   54.90 3.8560         Pass
#> 79  339.3460      1      2   86.48 3.3585         Fail
#> 80  389.7904      1      2   95.71 3.5203         Fail
#> 81  359.7643      1      2   86.48 3.5367         Pass
#> 82  416.5167      1      5  121.98 3.5627         Fail
#> 83  384.4937      1      5   74.86 3.8988         Pass
#> 84  397.4925      1      3   90.68 4.3726         Fail
#> 85  431.5487      1      3   87.66 7.1551         Fail
#> 86  510.4217      1      2   38.33 6.6888         Fail
#> 87  326.4419      0      3   99.56 4.6354         Fail
#> 88  249.7397      2      3   36.95 2.1546         Pass
#> 89  292.3325      0      3   41.90 3.7709         Fail
#> 90  293.3173      0      2   47.89 3.9411         Fail
#> 91  283.7096      0      2   38.66 4.2731         Pass
#> 92  273.3276      1      3   49.77 3.0997         Fail
#> 93  314.4194      1      2   46.53 6.0850         Fail
#> 94  267.3295      1      4   55.11 3.2326         Fail
#> 95  368.6529      2      3   49.33 4.3242         Fail
#> 96  468.3386      0      5   74.30 3.1425         Pass
#> 97  328.1602      0      2   38.66 4.3571         Fail
#> 98  420.5034      2      3   58.29 6.8663         Fail
#> 99  315.6754      2      3   49.33 3.9540         Fail
#> 100 403.9084      1      5  125.49 4.1159         Fail
#> 101 327.6927      1      4   55.11 4.0014         Pass
#> 102 494.5455      2      8  110.98 2.0218         Fail
#> 103 413.5765      1      2   57.34 6.2161         Fail
#> 104 559.6258      1      5   53.40 6.4241         Fail
#> 105 286.3280      0      2   34.89 4.2707         Fail
#> 106 294.4395      3      6   74.76 4.1261         Pass
#> 107 592.6492      1      4   67.87 6.9870         Fail
#> 108 274.3156      1      2   64.36 3.0657         Pass
#> 109 411.9494      1      3   72.22 5.7612         Fail
#> 110 301.4050      1      2   67.54 3.8328         Fail
#> 111 346.4208      2      4   86.44 3.8400         Pass
#> 112 465.6113      0      2   65.24 7.6743         Fail
#> 113 377.8626      1      2   56.79 4.3119         Pass
#> 114 347.8365      1      2   47.56 4.3283         Fail
#> 115 314.4658      2      2   37.19 4.2308         Fail
#> 116 353.3726      2      6   87.74 1.6457         Pass
#> 117 385.8657      1      3   83.64 5.0629         Fail
#> 118 500.5677      1      6  113.73 5.0774         Fail
#> 119 460.5468      0      5   86.64 6.0652         Fail
#> 120 546.5889      1      6   75.71 5.7672         Fail
#> 121 338.2720      2      2   32.26 4.8755         Pass
#> 122 479.5309      2      7   98.09 2.7260         Fail
#> 123 310.4340      2      2   37.19 4.2018         Pass
#> 124 459.9218      0      3   57.53 6.8199         Fail
#> 125 309.3167      0      2   57.12 3.5759         Fail
#> 126 292.5033      1      2   15.27 3.8729         Pass
#> 127 367.5252      2      3   41.49 4.7391         Fail
#> 128 281.2700      2      3   96.21 3.2356         Pass
#> 129 282.5511      1      2   38.33 3.0808         Fail
#> 130 391.8892      2      2   59.95 4.4488         Fail
#> 131 343.3794      2      3   67.01 4.0389         Pass
#> 132 621.7718      0      7   94.76 8.0416         Fail
#> 133 370.4860      2      4   61.80 3.9713         Pass
#> 134 659.6837      0      4   91.37 6.4236         Fail
#> 135 468.0990      0      3   53.26 8.6561         Fail
#> 136 422.3131      1      2   56.79 4.3959         Pass
#> 137 357.4043      1      5   75.02 1.7787         Fail
#> 138 387.4767      1      2   31.92 5.8080         Fail
#> 139 286.7534      0      1   26.30 4.2597         Fail
#> 140 377.8626      2      2   59.95 4.1000         Fail
#> 141 364.4384      1      4   60.45 5.0167         Pass
#> 142 657.7540      0      5   80.75 7.0971         Fail
#> 143 338.2720      2      2   32.26 4.9542         Pass
#> 144 347.8365      2      2   50.72 4.1164         Fail
#> 145 359.4013      2      6  115.98 1.5991         Fail
#> 146 494.6477      1      5   96.11 4.7480         Pass
#> 147 386.4920      0      6   80.29 3.4616         Fail
#> 148 436.5684      1      4   90.79 5.2410         Fail
#> 149 335.4435      1      3   46.92 4.1187         Fail
#> 150 410.4207      2      8  115.22 1.0092         Fail
#> 151 334.3693      1      2   73.91 3.5003         Pass
#> 152 322.4447      2      2   37.19 4.4796         Fail
#> 153 574.2378      2      2   37.19 5.6360         Fail
#> 154 631.7167      0      4   72.91 6.8546         Fail
#> 155 496.6825      2      4   76.66 4.9598         Fail
#> 156 349.8524      2      2   50.72 3.7984         Pass
#> 157 261.7471      2      2   32.26 3.7257         Fail
#> 158 337.4179      2      2   40.71 5.3601         Fail
#> 159 308.4181      2      2   37.19 4.0234         Fail
#> 160 309.8126      0      3   57.78 3.5043         Fail
#> 161 419.4755      2      4   67.27 5.7020         Pass
#> 162 367.2702      2      3   46.42 3.8192         Fail
#> 163 282.1639      1      2   46.53 2.6255         Pass
#> 164 312.1899      1      2   55.76 2.6091         Fail
#> 165 394.4213      1      2   92.37 3.4675         Fail
#> 166 487.7631      2      4   71.45 6.1295         Pass
#> 167 453.3181      2      4   71.45 5.4651         Fail
#> 168 432.8997      2      4   71.45 5.2869         Fail
#> 169 447.5288      2      4   67.27 6.1951         Fail
#> 170 279.3994      0      2   54.84 3.0059         Fail
#> 171 395.7213      1      3   26.71 4.5898         Pass
#> 172 321.7992      2      2   50.72 3.6366         Fail
#> 173 401.8857      2      3   49.33 5.5740         Fail
#> 174 354.4021      2      4   62.22 4.1527         Fail
#> 175 484.9539      1      6  113.73 4.8334         Fail
#> 176 359.4180      0      2   54.73 5.2512         Pass
#> 177 398.4547      0      3   51.13 4.5674         Fail
#> 178 500.1858      1      3   55.87 5.9747         Fail
#> 179 367.4821      1      3   49.77 4.2540         Fail
#> 180 334.3859      2      5   67.43 3.5116         Fail
#> 181 453.5382      1      4   54.57 8.5045         Pass
#> 182 286.1973      0      2   20.31 4.1286         Fail
#> 183 371.4535      1      2   63.63 4.8129         Pass
#> 184 420.3231      1      2   54.40 5.5777         Fail
#> 185 361.2225      3      3   65.12 4.6665         Fail
#> 186 332.5052      3      3   76.38 4.5174         Pass
#> 187 272.3013      0      3   42.85 4.1662         Fail
#> 188 337.1703      0      3   42.85 4.4284         Pass
#> 189 293.3173      1      4   55.40 3.1658         Fail
#> 190 327.4267      1      4  108.42 3.3785         Fail
#> 191 360.2296      1      4   83.12 3.5851         Pass
#> 192 415.5751      1      5   98.92 5.1112         Fail
#> 193 357.4060      2      3   67.01 4.3877         Pass
#> 194 278.7097      2      3   41.13 3.8790         Fail
#> 195 422.4364      3      5  100.02 4.2352         Fail
#> 196 378.4876      1      5   88.00 3.7843         Pass
#> 197 431.3125      1      4   54.71 4.9098         Fail
#> 198 265.3917      2      2   41.49 3.4042         Pass
#> 199 362.2676      2      4   56.84 3.9056         Fail
#> 200 440.5173      3      7  123.77 3.5500         Fail
#> 201 329.3726      2      5   66.07 2.4152         Pass
#> 202 480.5796      2      2   92.67 7.2172         Fail
#> 203 245.3174      1      2   38.33 3.5255         Pass
#> 204 358.4355      0      2   24.72 6.4826         Fail
#> 205 496.0004      1      2   47.67 7.4397         Fail
#> 206 417.4299      0      2   48.00 5.0091         Pass
#> 207 256.3865      1      2   27.09 4.9299         Fail
#> 208 335.8291      1      5   54.46 2.8947         Pass
#> 209 368.9037      1      4   41.05 4.9191         Fail
#> 210 470.1598      2      4   49.84 6.9694         Fail
#> 211 393.4829      2      7   88.86 2.4314         Pass
#> 212 440.2853      0      5   74.30 2.4449         Fail
#> 213 466.5579      1      8  112.31 2.0966         Fail
#> 214 416.2870      1      4   39.60 4.4058         Fail
#> 215 290.2438      1      4   50.70 4.1130         Fail
#> 216 290.2438      1      4   51.81 4.4057         Pass
#> 217 335.3109      0      3   94.35 3.4978         Fail
#> 218 362.4225      1      4   58.64 3.5192         Pass
#> 219 372.4174      2      2   67.37 5.0988         Fail
#> 220 373.4054      2      3   76.24 4.0225         Fail
#> 221 442.3078      2      3   57.78 5.7121         Pass
#> 222 427.3140      1      5   88.00 2.3543         Fail
#> 223 441.3181      1      4   54.71 4.3294         Pass
#> 224 420.6770      2      5   71.09 4.2420         Fail
#> 225 383.6675      1      3   45.48 4.3217         Fail
#> 226 420.5050      1      6   66.93 3.8737         Pass
#> 227 412.4846      3      5   86.88 4.7220         Fail
#> 228 382.2433      2      3   57.78 5.3841         Fail
#> 229 440.4484      4      6  107.89 4.4248         Fail
#> 230 366.3400      1      4   50.70 5.0847         Fail
#> 231 434.4846      1      3   87.92 5.5356         Pass
#> 232 380.4378      1      4   69.68 4.7102         Fail
#> 233 357.2446      1      2   34.15 4.9298         Pass
#> 234 430.5048      4      4  109.40 5.1926         Fail
#> 235 441.8562      1      5   87.07 5.0419         Fail
#> 236 403.4314      2      3   85.47 4.0061         Pass
#> 237 307.3697      1      4  101.58 2.0459         Fail
#> 238 456.5075      0      5   68.31 4.3195         Pass
#> 239 382.8634      1      5   88.00 2.2703         Fail
#> 240 381.8130      2      5   80.32 2.8968         Fail
#> 241 232.7091      0      2   16.13 3.3039         Pass
#> 242 319.3579      1      3   67.05 3.1872         Fail
#> 243 349.5168      1      4  108.42 4.4641         Pass
#> 244 303.7839      0      1   21.70 4.2684         Fail
#> 245 315.8377      0      1   12.47 5.3364         Fail
#> 246 312.4153      1      3  108.00 4.3189         Pass
#> 247 332.3501      0      2   56.51 5.3178         Fail
#> 248 189.2142      1      3   61.03 1.4288         Pass
#> 249 200.2800      1      2   27.09 3.1051         Fail
#> 250 318.3235      0      2   56.51 4.8316         Fail
#> 251 348.1807      2      3   62.47 4.8811         Pass
#> 252 341.4098      1      5   63.59 5.1999         Fail
#> 253 293.5307      0      1   35.53 3.1341         Pass
#> 254 287.7845      0      1   12.47 4.9084         Fail
#> 255 287.3591      1      3   51.80 4.4471         Fail
#> 256 268.1389      1      2   29.10 3.4358         Pass
#> 257 280.1604      1      2   29.10 3.8341         Fail
#> 258 201.2648      1      2   29.10 3.0857         Pass
#> 259 279.3370      1      4   44.70 2.6761         Fail
#> 260 265.3104      1      4   44.70 2.1899         Fail
#> 261 320.3890      2      4   59.07 4.3199         Pass
#> 262 326.3952      2      4   49.84 5.3906         Fail
#> 263 289.3319      3      3   60.94 3.9204         Pass
#> 264 273.7180      3      3   60.94 3.6764         Fail
#> 265 312.4068      1      3   35.94 3.1606         Fail
#> 266 199.2489      1      2   29.10 2.6950         Pass
#> 267 252.3149      2      3   57.94 2.6862         Fail
#> 268 254.3275      0      2   15.71 3.7398         Pass
#> 269 267.3505      1      3   66.05 4.0883         Fail
#> 270 298.7674      1      2   34.15 4.4970         Fail
#> 271 333.5731      2      3   41.13 4.7216         Pass
#> 272 274.3829      1      3   60.58 3.4279         Fail
#> 273 319.4203      1      2   75.80 3.5610         Pass
#> 274 331.4150      0      4   47.57 3.9406         Fail
#> 275 310.4151      1      3   70.23 4.6406         Fail
#> 276 245.2743      1      4   55.40 2.3200         Pass
#> 277 298.7674      1      2   34.15 4.5632         Fail
#> 278 319.4441      1      3   28.16 4.0719         Pass
#> 279 348.3959      1      5   68.29 3.9967         Fail
#> 280 287.3144      1      4   72.28 1.6009         Fail
#> 281 321.4169      1      3   37.39 4.3436         Pass
#> 282 280.3218      2      3   54.38 3.5652         Fail
#> 283 336.3852      1      4   60.45 3.5963         Pass
#> 284 274.3189      1      4   69.16 4.2202         Fail
#> 285 308.4423      1      2   53.16 6.2690         Fail
#> 286 245.2743      1      4   55.40 2.3200         Pass
#> 287 268.3541      0      2   15.71 4.0886         Fail
#> 288 268.3110      0      2   24.94 3.5243         Pass
#> 289 278.3059      1      2   55.13 3.2718         Fail
#> 290 345.8272      2      5   66.07 2.8741         Fail
#> 291 275.3085      1      4   55.11 3.2015         Pass
#> 292 359.4682      0      4   47.57 4.7719         Fail
#> 293 346.3966      0      5   49.85 3.3648         Pass
#> 294 228.3333      1      2   27.09 4.0175         Fail
#> 295 309.4061      0      4   28.07 3.4386         Fail
#> 296 323.3466      2      4   86.47 2.5607         Pass
#> 297 368.4751      1      4   31.40 5.0228         Fail
#> 298 501.3643      3      5   86.88 6.1688         Fail
#> 299 448.3646      2      4   49.84 7.3572         Fail
#> 300 291.3908      1      3   28.16 3.9106         Fail
#> 301 260.3386      2      6   83.24 1.1216         Pass
#> 302 277.7929      1      3   28.16 3.3257         Fail
#> 303 288.3008      0      3   52.08 3.6636         Pass
#> 304 325.5883      2      3   41.13 3.9357         Fail
#> 305 261.4030      2      2   32.26 4.3590         Fail
#> 306 355.4332      1      4   37.39 4.3247         Pass
#> 307 307.4333      1      3   28.16 3.6321         Fail
#> 308 270.3286      1      1   28.68 4.7890         Pass
#> 309 293.4067      1      3   28.16 3.5697         Fail
#> 310 199.2489      1      2   29.10 2.7816         Fail
#> 311 350.0277      2      3   41.13 5.1805         Pass
#> 312 281.1344      2      2   40.46 4.0663         Fail
#> 313 389.5341      1      4   29.95 4.7640         Pass
#> 314 279.3801      1      3   28.16 3.3630         Fail
#> 315 608.7247      1      3   72.86 6.9672         Fail
#> 316 324.4175      1      3   45.59 2.6207         Pass

Bioavailability prediction

predict_oral_bioavailability(properties)
#>           MW nHBDon nHBAcc TopoPSA  ALogP OralBioavailability
#> 1   356.4180      2      3   54.38 5.8914                 Low
#> 2   451.5605      2      3   70.50 8.1237                 Low
#> 3   358.3885      1      3   85.22 3.9521                High
#> 4   472.4570      4      8  159.72 5.6735                 Low
#> 5   310.3720      1      3   75.99 3.7630                High
#> 6   524.5732      4      4  127.86 6.3384                 Low
#> 7   406.4993      1      4   90.90 4.8441                High
#> 8   637.7222      0      5  107.66 7.0274                 Low
#> 9   554.5051      0      3   55.84 6.4874                 Low
#> 10  411.6242      1      4   35.58 4.2339                High
#> 11  390.4999      1      3   79.46 4.1867                High
#> 12  476.0349      0      3   62.90 7.2190                 Low
#> 13  400.9424      1      3   45.48 3.8604                High
#> 14  384.4878      1      3   35.94 4.0949                High
#> 15  393.4003      1      3   49.77 4.5734                High
#> 16  354.4618      1      3   26.71 4.1113                High
#> 17  571.6646      0      4   54.45 6.8874                 Low
#> 18  388.5062      2      4   61.02 4.4830                High
#> 19  445.5213      2      4   44.37 4.7031                High
#> 20  218.2522      0      4   41.90 0.9043                High
#> 21  357.7981      1      7   78.66 2.1145                High
#> 22  414.4816      0      5  107.35 4.2277                High
#> 23  400.4549      0      5  107.35 3.7415                High
#> 24  303.3810      2      5   99.33 2.8064                High
#> 25  362.4290      3      7   82.18 3.7992                High
#> 26  362.4326      1      2   15.27 4.3255                High
#> 27  418.5753      0      3   33.53 4.7073                High
#> 28  413.5125      2      3   61.27 4.8044                High
#> 29  479.9994      2      4   62.83 4.5669                High
#> 30  438.8961      1      4   50.80 3.6605                High
#> 31  586.7410      1      5  118.62 5.9067                 Low
#> 32  425.9519      1      5   48.83 4.6466                High
#> 33  463.9572      0      4  109.53 4.4949                High
#> 34  465.5855      1      4   63.27 4.6322                High
#> 35  462.4235      1      4   44.81 3.1807                High
#> 36  434.5526      1      4   86.88 4.5343                High
#> 37  462.6058      1      4   86.88 4.8900                High
#> 38  448.5792      1      4   86.88 4.5412                High
#> 39  409.5032      1      4  103.68 3.6894                High
#> 40  468.9976      1      4   86.88 5.1987                 Low
#> 41  391.4820      2      3   48.13 3.9869                High
#> 42  484.5872      1      4   67.87 5.2310                 Low
#> 43  413.5157      2      5   64.26 3.7656                High
#> 44  398.5011      2      4   61.02 4.6285                High
#> 45  495.0604      2      6   67.50 4.7107                High
#> 46  497.7411      1      6   79.95 4.4994                High
#> 47  458.6204      1      4   78.40 6.0283                 Low
#> 48  444.5938      1      4   78.40 5.5421                 Low
#> 49  397.5356      1      5   80.89 3.5364                High
#> 50  493.5983      1      5   90.87 4.6224                High
#> 51  453.5748      1      4   63.27 4.0869                High
#> 52  367.3992      2      6   87.74 2.8245                High
#> 53  456.9675      1      5   58.12 4.3794                High
#> 54  456.9675      1      5   58.12 4.3794                High
#> 55  460.5275      2      2   75.82 6.6530                 Low
#> 56  459.6084      1      5   81.64 4.6594                High
#> 57  423.4221      1      5  115.94 3.7888                High
#> 58  487.0161      1      6   83.15 3.6188                High
#> 59  420.4806      1      5  121.98 3.4845                High
#> 60  445.5113      1      6   82.71 3.0586                High
#> 61  340.7793      0      3   33.20 4.6625                High
#> 62  367.3992      1      2   86.48 4.0561                High
#> 63  383.4815      1      4   59.00 4.2014                High
#> 64  480.5780      0      5   84.53 5.2072                 Low
#> 65  395.5197      0      4   83.56 4.6735                High
#> 66  376.4243      1      2   47.17 4.9369                High
#> 67  458.6188      1      4   96.86 4.5785                High
#> 68  450.5735      1      4   77.88 5.4409                 Low
#> 69  426.5789      1      3  133.00 5.8538                 Low
#> 70  420.5501      1      3  104.76 5.9004                 Low
#> 71  425.9519      1      5   48.83 4.7928                High
#> 72  354.8059      2      3   41.13 5.5209                 Low
#> 73  363.4536      1      4   54.46 4.6697                High
#> 74  405.4904      1      4   63.69 4.8729                High
#> 75  396.9106      1      3   41.57 4.2710                High
#> 76  434.5316      1      5   66.93 4.2618                High
#> 77  341.7193      1      4   55.11 4.4876                High
#> 78  405.4904      0      4   54.90 3.8560                High
#> 79  339.3460      1      2   86.48 3.3585                High
#> 80  389.7904      1      2   95.71 3.5203                High
#> 81  359.7643      1      2   86.48 3.5367                High
#> 82  416.5167      1      5  121.98 3.5627                High
#> 83  384.4937      1      5   74.86 3.8988                High
#> 84  397.4925      1      3   90.68 4.3726                High
#> 85  431.5487      1      3   87.66 7.1551                 Low
#> 86  510.4217      1      2   38.33 6.6888                 Low
#> 87  326.4419      0      3   99.56 4.6354                High
#> 88  249.7397      2      3   36.95 2.1546                High
#> 89  292.3325      0      3   41.90 3.7709                High
#> 90  293.3173      0      2   47.89 3.9411                High
#> 91  283.7096      0      2   38.66 4.2731                High
#> 92  273.3276      1      3   49.77 3.0997                High
#> 93  314.4194      1      2   46.53 6.0850                 Low
#> 94  267.3295      1      4   55.11 3.2326                High
#> 95  368.6529      2      3   49.33 4.3242                High
#> 96  468.3386      0      5   74.30 3.1425                High
#> 97  328.1602      0      2   38.66 4.3571                High
#> 98  420.5034      2      3   58.29 6.8663                 Low
#> 99  315.6754      2      3   49.33 3.9540                High
#> 100 403.9084      1      5  125.49 4.1159                High
#> 101 327.6927      1      4   55.11 4.0014                High
#> 102 494.5455      2      8  110.98 2.0218                High
#> 103 413.5765      1      2   57.34 6.2161                 Low
#> 104 559.6258      1      5   53.40 6.4241                 Low
#> 105 286.3280      0      2   34.89 4.2707                High
#> 106 294.4395      3      6   74.76 4.1261                High
#> 107 592.6492      1      4   67.87 6.9870                 Low
#> 108 274.3156      1      2   64.36 3.0657                High
#> 109 411.9494      1      3   72.22 5.7612                 Low
#> 110 301.4050      1      2   67.54 3.8328                High
#> 111 346.4208      2      4   86.44 3.8400                High
#> 112 465.6113      0      2   65.24 7.6743                 Low
#> 113 377.8626      1      2   56.79 4.3119                High
#> 114 347.8365      1      2   47.56 4.3283                High
#> 115 314.4658      2      2   37.19 4.2308                High
#> 116 353.3726      2      6   87.74 1.6457                High
#> 117 385.8657      1      3   83.64 5.0629                 Low
#> 118 500.5677      1      6  113.73 5.0774                 Low
#> 119 460.5468      0      5   86.64 6.0652                 Low
#> 120 546.5889      1      6   75.71 5.7672                 Low
#> 121 338.2720      2      2   32.26 4.8755                High
#> 122 479.5309      2      7   98.09 2.7260                High
#> 123 310.4340      2      2   37.19 4.2018                High
#> 124 459.9218      0      3   57.53 6.8199                 Low
#> 125 309.3167      0      2   57.12 3.5759                High
#> 126 292.5033      1      2   15.27 3.8729                High
#> 127 367.5252      2      3   41.49 4.7391                High
#> 128 281.2700      2      3   96.21 3.2356                High
#> 129 282.5511      1      2   38.33 3.0808                High
#> 130 391.8892      2      2   59.95 4.4488                High
#> 131 343.3794      2      3   67.01 4.0389                High
#> 132 621.7718      0      7   94.76 8.0416                 Low
#> 133 370.4860      2      4   61.80 3.9713                High
#> 134 659.6837      0      4   91.37 6.4236                 Low
#> 135 468.0990      0      3   53.26 8.6561                 Low
#> 136 422.3131      1      2   56.79 4.3959                High
#> 137 357.4043      1      5   75.02 1.7787                High
#> 138 387.4767      1      2   31.92 5.8080                 Low
#> 139 286.7534      0      1   26.30 4.2597                High
#> 140 377.8626      2      2   59.95 4.1000                High
#> 141 364.4384      1      4   60.45 5.0167                 Low
#> 142 657.7540      0      5   80.75 7.0971                 Low
#> 143 338.2720      2      2   32.26 4.9542                High
#> 144 347.8365      2      2   50.72 4.1164                High
#> 145 359.4013      2      6  115.98 1.5991                High
#> 146 494.6477      1      5   96.11 4.7480                High
#> 147 386.4920      0      6   80.29 3.4616                High
#> 148 436.5684      1      4   90.79 5.2410                 Low
#> 149 335.4435      1      3   46.92 4.1187                High
#> 150 410.4207      2      8  115.22 1.0092                High
#> 151 334.3693      1      2   73.91 3.5003                High
#> 152 322.4447      2      2   37.19 4.4796                High
#> 153 574.2378      2      2   37.19 5.6360                 Low
#> 154 631.7167      0      4   72.91 6.8546                 Low
#> 155 496.6825      2      4   76.66 4.9598                High
#> 156 349.8524      2      2   50.72 3.7984                High
#> 157 261.7471      2      2   32.26 3.7257                High
#> 158 337.4179      2      2   40.71 5.3601                 Low
#> 159 308.4181      2      2   37.19 4.0234                High
#> 160 309.8126      0      3   57.78 3.5043                High
#> 161 419.4755      2      4   67.27 5.7020                 Low
#> 162 367.2702      2      3   46.42 3.8192                High
#> 163 282.1639      1      2   46.53 2.6255                High
#> 164 312.1899      1      2   55.76 2.6091                High
#> 165 394.4213      1      2   92.37 3.4675                High
#> 166 487.7631      2      4   71.45 6.1295                 Low
#> 167 453.3181      2      4   71.45 5.4651                 Low
#> 168 432.8997      2      4   71.45 5.2869                 Low
#> 169 447.5288      2      4   67.27 6.1951                 Low
#> 170 279.3994      0      2   54.84 3.0059                High
#> 171 395.7213      1      3   26.71 4.5898                High
#> 172 321.7992      2      2   50.72 3.6366                High
#> 173 401.8857      2      3   49.33 5.5740                 Low
#> 174 354.4021      2      4   62.22 4.1527                High
#> 175 484.9539      1      6  113.73 4.8334                High
#> 176 359.4180      0      2   54.73 5.2512                 Low
#> 177 398.4547      0      3   51.13 4.5674                High
#> 178 500.1858      1      3   55.87 5.9747                 Low
#> 179 367.4821      1      3   49.77 4.2540                High
#> 180 334.3859      2      5   67.43 3.5116                High
#> 181 453.5382      1      4   54.57 8.5045                 Low
#> 182 286.1973      0      2   20.31 4.1286                High
#> 183 371.4535      1      2   63.63 4.8129                High
#> 184 420.3231      1      2   54.40 5.5777                 Low
#> 185 361.2225      3      3   65.12 4.6665                High
#> 186 332.5052      3      3   76.38 4.5174                High
#> 187 272.3013      0      3   42.85 4.1662                High
#> 188 337.1703      0      3   42.85 4.4284                High
#> 189 293.3173      1      4   55.40 3.1658                High
#> 190 327.4267      1      4  108.42 3.3785                High
#> 191 360.2296      1      4   83.12 3.5851                High
#> 192 415.5751      1      5   98.92 5.1112                 Low
#> 193 357.4060      2      3   67.01 4.3877                High
#> 194 278.7097      2      3   41.13 3.8790                High
#> 195 422.4364      3      5  100.02 4.2352                High
#> 196 378.4876      1      5   88.00 3.7843                High
#> 197 431.3125      1      4   54.71 4.9098                High
#> 198 265.3917      2      2   41.49 3.4042                High
#> 199 362.2676      2      4   56.84 3.9056                High
#> 200 440.5173      3      7  123.77 3.5500                High
#> 201 329.3726      2      5   66.07 2.4152                High
#> 202 480.5796      2      2   92.67 7.2172                 Low
#> 203 245.3174      1      2   38.33 3.5255                High
#> 204 358.4355      0      2   24.72 6.4826                 Low
#> 205 496.0004      1      2   47.67 7.4397                 Low
#> 206 417.4299      0      2   48.00 5.0091                 Low
#> 207 256.3865      1      2   27.09 4.9299                High
#> 208 335.8291      1      5   54.46 2.8947                High
#> 209 368.9037      1      4   41.05 4.9191                High
#> 210 470.1598      2      4   49.84 6.9694                 Low
#> 211 393.4829      2      7   88.86 2.4314                High
#> 212 440.2853      0      5   74.30 2.4449                High
#> 213 466.5579      1      8  112.31 2.0966                High
#> 214 416.2870      1      4   39.60 4.4058                High
#> 215 290.2438      1      4   50.70 4.1130                High
#> 216 290.2438      1      4   51.81 4.4057                High
#> 217 335.3109      0      3   94.35 3.4978                High
#> 218 362.4225      1      4   58.64 3.5192                High
#> 219 372.4174      2      2   67.37 5.0988                 Low
#> 220 373.4054      2      3   76.24 4.0225                High
#> 221 442.3078      2      3   57.78 5.7121                 Low
#> 222 427.3140      1      5   88.00 2.3543                High
#> 223 441.3181      1      4   54.71 4.3294                High
#> 224 420.6770      2      5   71.09 4.2420                High
#> 225 383.6675      1      3   45.48 4.3217                High
#> 226 420.5050      1      6   66.93 3.8737                High
#> 227 412.4846      3      5   86.88 4.7220                High
#> 228 382.2433      2      3   57.78 5.3841                 Low
#> 229 440.4484      4      6  107.89 4.4248                High
#> 230 366.3400      1      4   50.70 5.0847                 Low
#> 231 434.4846      1      3   87.92 5.5356                 Low
#> 232 380.4378      1      4   69.68 4.7102                High
#> 233 357.2446      1      2   34.15 4.9298                High
#> 234 430.5048      4      4  109.40 5.1926                 Low
#> 235 441.8562      1      5   87.07 5.0419                 Low
#> 236 403.4314      2      3   85.47 4.0061                High
#> 237 307.3697      1      4  101.58 2.0459                High
#> 238 456.5075      0      5   68.31 4.3195                High
#> 239 382.8634      1      5   88.00 2.2703                High
#> 240 381.8130      2      5   80.32 2.8968                High
#> 241 232.7091      0      2   16.13 3.3039                High
#> 242 319.3579      1      3   67.05 3.1872                High
#> 243 349.5168      1      4  108.42 4.4641                High
#> 244 303.7839      0      1   21.70 4.2684                High
#> 245 315.8377      0      1   12.47 5.3364                 Low
#> 246 312.4153      1      3  108.00 4.3189                High
#> 247 332.3501      0      2   56.51 5.3178                 Low
#> 248 189.2142      1      3   61.03 1.4288                High
#> 249 200.2800      1      2   27.09 3.1051                High
#> 250 318.3235      0      2   56.51 4.8316                High
#> 251 348.1807      2      3   62.47 4.8811                High
#> 252 341.4098      1      5   63.59 5.1999                 Low
#> 253 293.5307      0      1   35.53 3.1341                High
#> 254 287.7845      0      1   12.47 4.9084                High
#> 255 287.3591      1      3   51.80 4.4471                High
#> 256 268.1389      1      2   29.10 3.4358                High
#> 257 280.1604      1      2   29.10 3.8341                High
#> 258 201.2648      1      2   29.10 3.0857                High
#> 259 279.3370      1      4   44.70 2.6761                High
#> 260 265.3104      1      4   44.70 2.1899                High
#> 261 320.3890      2      4   59.07 4.3199                High
#> 262 326.3952      2      4   49.84 5.3906                 Low
#> 263 289.3319      3      3   60.94 3.9204                High
#> 264 273.7180      3      3   60.94 3.6764                High
#> 265 312.4068      1      3   35.94 3.1606                High
#> 266 199.2489      1      2   29.10 2.6950                High
#> 267 252.3149      2      3   57.94 2.6862                High
#> 268 254.3275      0      2   15.71 3.7398                High
#> 269 267.3505      1      3   66.05 4.0883                High
#> 270 298.7674      1      2   34.15 4.4970                High
#> 271 333.5731      2      3   41.13 4.7216                High
#> 272 274.3829      1      3   60.58 3.4279                High
#> 273 319.4203      1      2   75.80 3.5610                High
#> 274 331.4150      0      4   47.57 3.9406                High
#> 275 310.4151      1      3   70.23 4.6406                High
#> 276 245.2743      1      4   55.40 2.3200                High
#> 277 298.7674      1      2   34.15 4.5632                High
#> 278 319.4441      1      3   28.16 4.0719                High
#> 279 348.3959      1      5   68.29 3.9967                High
#> 280 287.3144      1      4   72.28 1.6009                High
#> 281 321.4169      1      3   37.39 4.3436                High
#> 282 280.3218      2      3   54.38 3.5652                High
#> 283 336.3852      1      4   60.45 3.5963                High
#> 284 274.3189      1      4   69.16 4.2202                High
#> 285 308.4423      1      2   53.16 6.2690                 Low
#> 286 245.2743      1      4   55.40 2.3200                High
#> 287 268.3541      0      2   15.71 4.0886                High
#> 288 268.3110      0      2   24.94 3.5243                High
#> 289 278.3059      1      2   55.13 3.2718                High
#> 290 345.8272      2      5   66.07 2.8741                High
#> 291 275.3085      1      4   55.11 3.2015                High
#> 292 359.4682      0      4   47.57 4.7719                High
#> 293 346.3966      0      5   49.85 3.3648                High
#> 294 228.3333      1      2   27.09 4.0175                High
#> 295 309.4061      0      4   28.07 3.4386                High
#> 296 323.3466      2      4   86.47 2.5607                High
#> 297 368.4751      1      4   31.40 5.0228                 Low
#> 298 501.3643      3      5   86.88 6.1688                 Low
#> 299 448.3646      2      4   49.84 7.3572                 Low
#> 300 291.3908      1      3   28.16 3.9106                High
#> 301 260.3386      2      6   83.24 1.1216                High
#> 302 277.7929      1      3   28.16 3.3257                High
#> 303 288.3008      0      3   52.08 3.6636                High
#> 304 325.5883      2      3   41.13 3.9357                High
#> 305 261.4030      2      2   32.26 4.3590                High
#> 306 355.4332      1      4   37.39 4.3247                High
#> 307 307.4333      1      3   28.16 3.6321                High
#> 308 270.3286      1      1   28.68 4.7890                High
#> 309 293.4067      1      3   28.16 3.5697                High
#> 310 199.2489      1      2   29.10 2.7816                High
#> 311 350.0277      2      3   41.13 5.1805                 Low
#> 312 281.1344      2      2   40.46 4.0663                High
#> 313 389.5341      1      4   29.95 4.7640                High
#> 314 279.3801      1      3   28.16 3.3630                High
#> 315 608.7247      1      3   72.86 6.9672                 Low
#> 316 324.4175      1      3   45.59 2.6207                High