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Molecule-Name MolPort-000-007-493
Download mol2, pdbqt
SMILES COC1=CC=C(Cl)C=C1NC(=O)C1=C(N)C2=C(C=C(N=C2S1)C1=CC=C(C)C=C1)C1=C(OC)C=CC=C1
Total-Surface-Area 391,77
TPSA 114,71
Rotatable-Bonds 6
Aromatic-Rings 5
cLogS -9,465
MW 530,047
cLogP 6,4658
H-Acceptors 6
H-Donors 2
Ro5-violations 2
Druglikeness 2,5232
DrugScore 0,2039521
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,109
Caco-2-Permeability-B 1,2042
Tetrahymena-pyriformis-Toxicity-B 0,7108
Fish-Toxicity-B 1,2007
Caco-2-Permeability Caco2-
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity High FHMT
Acute-Oral-Toxicity III
P-glycoprotein-Inhibitor-B Non-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) Danger
CYP450 1A2 Inhibitor 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 Inhibitor
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These data are only available for scientific research purposes.