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Molecule-Name MolPort-000-009-656
Download mol2, pdbqt
SMILES CCOC1=C(OC)C=C(C=C1)C1=CC(=NC(SCC(=O)NC2=C(C)C=CC=C2C)=C1C#N)C1=CC=CC=C1
Total-Surface-Area 416,27
TPSA 109,54
Rotatable-Bonds 9
Aromatic-Rings 4
cLogS -8,299
MW 523,655
cLogP 6,3155
H-Acceptors 6
H-Donors 1
Ro5-violations 2
Druglikeness -4,265
DrugScore 0,06819251
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant high
Rat-Acute-Toxicity 2,3962
Caco-2-Permeability-B 1,5638
Tetrahymena-pyriformis-Toxicity-B 0,6055
Fish-Toxicity-B 1,3089
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 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.