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Molecule-Name MolPort-047-398-790
Download mol2, pdbqt
SMILES COC(=O)C1=C2CCN(CC3=C(F)C=C(OC)C=C3)CCN2C(=O)C=C1OCCCC1=CC=CN=C1
Total-Surface-Area 379,46
TPSA 81,2
Rotatable-Bonds 10
Aromatic-Rings 2
cLogS -2,887
MW 495,549
cLogP 2,6623
H-Acceptors 8
H-Donors 0
Ro5-violations 0
Druglikeness -4,0931
DrugScore 0,347796
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,3365
Caco-2-Permeability-B 0,8525
Tetrahymena-pyriformis-Toxicity-B 0,6268
Fish-Toxicity-B 1,0413
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 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 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 Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
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These data are only available for scientific research purposes.