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Molecule-Name MolPort-000-010-255
Download mol2, pdbqt
SMILES COC1=C(NC(=O)CSC2=NN=C(COC3=CC=C(Cl)C(C)=C3)N2C2=CC=CC=C2)C=CC=C1
Total-Surface-Area 373,42
TPSA 103,57
Rotatable-Bonds 9
Aromatic-Rings 4
cLogS -7,401
MW 495,002
cLogP 4,6118
H-Acceptors 7
H-Donors 1
Ro5-violations 0
Druglikeness 3,0789
DrugScore 0,1920754
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant high
Rat-Acute-Toxicity 2,4238
Caco-2-Permeability-B 1,3621
Tetrahymena-pyriformis-Toxicity-B 0,747
Fish-Toxicity-B 1,1904
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 Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Non-substrate
Human Ether-a-go-go-Related Gene Inhibition B Non-inhibitor
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These data are only available for scientific research purposes.