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Table 1 The statistical results of the datasets for modeling

From: ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Category Property Total Positive Negative Train Test
Basic physicochemical property LogS 5220 4116 1104
LogD7.4 1031 773 258
LogP      
Absorption Caco-2 1182 886 296
Pgp-inhibitor 2297 1372 925 1723 574
Pgp-substrate 1252 643 609 939 313
HIA 970 818 152 728 242
F (20%) 1013 759 254 760 253
F (30%) 1013 672 341 760 253
Distribution PPB 1822 1368 454
VD 544 408 136
BBB 2237 540 1697 1678 559
Metabolism CYP 1A2-inhibitor 12,145 5713 6432 9145 3000
CYP 1A2-substrate 396 198 198 297 99
CYP 3A4-inhibitor 11,893 5047 6846 8893 3000
CYP 3A4-substrate 1020 510 510 765 255
CYP 2C9-inhibitor 11,720 3960 7760 8720 3000
CYP 2C9-substrate 784 278 506 626 156
CYP 2C19-inhibitor 12,272 5670 6602 9272 3000
CYP 2C19-substrate 312 156 156 234 78
CYP 2D6-inhibitor 12,726 2342 10,384 9726 3000
CYP 2D6-substrate 816 352 464 611 205
Excretion Clearance 544 408 136
T1/2 544 408 136
Toxicity hERG 655 451 204 392 263
H-HT 2171 1435 736 1628 543
Ames 7619 4252 3367 5714 1905
Skin sensitivity 404 274 130 323 81
Rat oral acute toxicity 7397 5917 1480
DILI 475 236 239 380 95
FDAMDD 803 442 361 643 160