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Molecule-Name MolPort-047-398-927
Download mol2, pdbqt
SMILES CCC(C)N1C=C(C(=O)NCC2(CCCCC2)C2=CC=CC=C2)C(=O)C(=C1)C(=O)N1CCCCCC1
Total-Surface-Area 393,8
TPSA 69,72
Rotatable-Bonds 7
Aromatic-Rings 1
cLogS -4,845
MW 491,674
cLogP 3,9482
H-Acceptors 6
H-Donors 1
Ro5-violations 0
Druglikeness 2,828
DrugScore 0,4964174
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,7549
Caco-2-Permeability-B 1,2919
Tetrahymena-pyriformis-Toxicity-B 0,3747
Fish-Toxicity-B 1,4511
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 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 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.