Page 
 of 463701
Molecule-Name MolPort-000-012-909
Download mol2, pdbqt
SMILES COC1=C(NC(=O)CSC2=NN=C(CNC3=CC=C(Cl)C=C3)N2CC2=CC=CC=C2)C=CC=C1
Total-Surface-Area 376,38
TPSA 106,37
Rotatable-Bonds 10
Aromatic-Rings 4
cLogS -4,263
MW 494,018
cLogP 4,0128
H-Acceptors 7
H-Donors 2
Ro5-violations 0
Druglikeness 4,3305
DrugScore 0,327737
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant high
Rat-Acute-Toxicity 2,5699
Caco-2-Permeability-B 1,2064
Tetrahymena-pyriformis-Toxicity-B 0,5946
Fish-Toxicity-B 1,3457
Caco-2-Permeability Caco2+
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity High FHMT
Acute-Oral-Toxicity III
P-glycoprotein-Inhibitor-B Inhibitor
CYP450-2C9-Substrate Non-substrate
Human-Ether-a-go-go-Related-Gene-Inhibition Weak inhibitor
CYP450-3A4-Substrate Substrate
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
Biodegradation Not ready biodegradable
CYP450 2D6 Inhibitor Non-inhibitor
Carcinogens Non-carcinogens
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
Page 
 of 463701
These data are only available for scientific research purposes.