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Molecule-Name MolPort-047-409-229
Download mol2, pdbqt
SMILES COC1=CC=C2N(CC3=CC=CC=C3)C(C)=C(C(=O)COC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C2=C1
Total-Surface-Area 411,44
TPSA 86,99
Rotatable-Bonds 8
Aromatic-Rings 5
cLogS -6,446
MW 545,589
cLogP 5,7746
H-Acceptors 7
H-Donors 1
Ro5-violations 2
Druglikeness 4,2433
DrugScore 0,2125187
Mutagenic none
Tumorigenic none
Reproductive-Effective low
Irritant none
Rat-Acute-Toxicity 2,9563
Caco-2-Permeability-B 1,0442
Tetrahymena-pyriformis-Toxicity-B 0,4216
Fish-Toxicity-B 0,5355
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 Non-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 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.