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Molecule-Name MolPort-000-006-739
Download mol2, pdbqt
SMILES COC1=C(OCC(=O)NC2=CC=C(C)C=C2)C=CC(=C1)C1C2=C(OC(N)=C1C#N)C1=CC=CC=C1C=C2
Total-Surface-Area 377,02
TPSA 106,6
Rotatable-Bonds 6
Aromatic-Rings 4
cLogS -8,225
MW 491,546
cLogP 4,5725
H-Acceptors 7
H-Donors 2
Ro5-violations 0
Druglikeness -2,9471
DrugScore 0,1067603
Mutagenic low
Tumorigenic low
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,3717
Caco-2-Permeability-B 0,6701
Tetrahymena-pyriformis-Toxicity-B 0,4704
Fish-Toxicity-B 0,6342
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 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 Inhibitor
P-glycoprotein Substrate 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.