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Molecule-Name MolPort-047-398-529
Download mol2, pdbqt
SMILES CCOC(=O)C1(CCCOC)CNC(=O)CN(CCCC2=CC=CC=C2)CCNC(=O)COC2=CC=CC(C1)=C2
Total-Surface-Area 449,8
TPSA 106,2
Rotatable-Bonds 11
Aromatic-Rings 2
cLogS -3,316
MW 553,697
cLogP 3,1544
H-Acceptors 9
H-Donors 2
Ro5-violations 1
Druglikeness -0,36279
DrugScore 0,4070546
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,7337
Caco-2-Permeability-B 0,3027
Tetrahymena-pyriformis-Toxicity-B 0,4433
Fish-Toxicity-B 1,5135
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 Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
Biodegradation Not ready biodegradable
CYP450 2D6 Inhibitor Non-inhibitor
Carcinogens Non-carcinogens
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Lysosome
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.