Properties task type Number of Molecules Molecules / Scaffolds(Murcko) Cloud Grams Data Distribution
logP regression 12682 5.838
logS regression 4797 5.266
logD7.4 regression 19155 2.214
melting point regression 9084 5.179
boiling point regression 5758 11.723
pKa (acidic) regression 2750 4.973
pKa (basic) regression 2992 4.921
Human Intestinal Absorption classification 1160 (1022/138) 1.598
MDCK Permeability regression 1140 1.719
P-glycoprotein inhibitor classification 2209 (1315/894) 1.689
P-glycoprotein substrate classification 1185 (586/599) 1.274
Human Oral Bioavailability-20 classification 992 (753/239) 1.474
Human Oral Bioavailability-30 classification 992 (666/326) 1.474
Human Oral Bioavailability-50 classification 1475 (674/901) 1.522
Caco-2 Permeability regression 6502 1.822
PAMPA classification 2025 (1384/651) 1.461
BCRP inhibitor classification 2799 (1701/1098) 1.720
OATP1B1 inhibitor classification 2372 (1029/1343) 1.809
OATP1B3 inhibitor classification 2228 (688/1540) 1.804
BSEP inhibitor classification 763 (288/475) 1.490
MRP1 inhibitor classification 1016 (379/636) 2.034
Blood_Brain Barrier Penetration classification 2865 (1649/1216) 1.754
Fraction unbound in plasms regression 2575 1.550
Plasma protein binding regression 4712 1.666
Volume Distribution regression 2440 1.745
Clearance rate in Plasma regression 831 1.440
half life regression 3512 2.358
CYP1A2 inhibitor classification 12635 (5876/6759) 1.666
CYP1A2 substrate classification 366 (176/190) 1.402
CYP2C19 inhibitor classification 12611 (5770/6841) 1.665
CYP2C19 substrate classification 258 (107/151) 1.449
CYP2C9 inhibitor classification 12111 (4017/8094) 1.684
CYP2C9 substrate classification 811 (325/486) 1.593
CYP2D6 inhibitor classification 13073 (2535/10538) 1.671
CYP2D6 substrate classification 877 (435/442) 1.639
CYP3A4 inhibitor classification 12339 (5092/7247) 1.648
CYP3A4 substrate classification 979 (497/482) 1.472
CYP2B6 inhibitor classification 521 (354/194) 1.526
CYP2B6 substrate classification 2860 (2600/260) 1.858
CYP2C8 inhibitor classification 533 (221/312) 1.329
Human Liver Microsomal Stability classification 15521 (9450/6071) 1.885
AMES Mutagenicity classification 7575 (4222/3353) 4.211
Bioconcentration Factor regression 676 4.198
Carcinogenicity classification 1041 (516/525) 2.690
Drug-induced liver injury classification 467 (235/232) 1.531
Eye Corrosion classification 2298 (886/1412) 2.713
Eye Irritation classification 5219 (3874/1345) 4.452
FDA Maximum (Recommended) Daily Dose classification 1197 (561/636) 1.876
hERG inhibitor classification 13845 (6922/6923) 1.386
Human Hepatotoxicity classification 2304 (1299/1005) 1.861
IGC50 regression 1787 19.646
LC50DM regression 347 3.943
LC50FM regression 816 5.666
Drug-induced Neurotoxicity classification 684 (329/355) 1.443
Ototoxicity classification 2808 (1103/1705) 2.214
hERG inhibitor 10 um classification 9076 (4786/5090) 1.877
Hematotoxicity classification 2329 (1624/765) 1.860
Drug-induced Nephrotoxicity classification 565 (278/287) 1.557
Genotoxicity classification 641 (377/264) 3.174
Immunitoxicity RPMI-8226 classification 48814 (3877/44937) 2.059
A549 Cytotoxicity classification 3302 (277/3025) 1.549
Hek293 Cytotoxicity classification 6900 (1455/5445) 3.463
NR-AhR classification 6603 (763/5840) 3.286
NR-AR classification 7312 (266/7046) 3.253
NR-AR-LBD classification 6862 (233/6629) 3.370
NR-Aromatase classification 5887 (256/5631) 3.383
NR-ER classification 6166 (669/5497) 3.357
NR-ER-LBD classification 7052 (342/6710) 3.320
NR-PPAR-gamma classification 6586 (197/6389) 3.452
Rat Oral Acute Toxicity classification 7327 (2799/4528) 4.344
Respiratory Toxicity classification 1388 (835/553) 2.306
Skin Sensitization classification 405 (274/131) 3.140
SR-ARE classification 5652 (865/4787) 3.559
SR-ATAD5 classification 7170 (249/6921) 3.327
SR-HSE classification 6319 (360/5959) 3.431
SR-MMP classification 5913 (892/5021) 3.372
SR-p53 classification 6915 (456/6459) 3.331