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Molecule-Name MolPort-000-044-030
Download mol2, pdbqt
SMILES COC1=CC=C(OC)C(=C1)\N=C1/OC2=C(OC)C=CC=C2C=C1C(=O)NC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1
Total-Surface-Area 415,64
TPSA 107,06
Rotatable-Bonds 7
Aromatic-Rings 5
cLogS -7,096
MW 546,581
cLogP 4,7968
H-Acceptors 9
H-Donors 2
Ro5-violations 1
Druglikeness 3,0098
DrugScore 0,2863918
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,2968
Caco-2-Permeability-B 1,0367
Tetrahymena-pyriformis-Toxicity-B 0,6572
Fish-Toxicity-B 1,0831
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 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 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.