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Molecule-Name MolPort-000-028-707
Download mol2, pdbqt
SMILES CC1=C(C)C=C2C=C(C(N3CCN(CC3)C3=CC=CC=C3)C3=NN=NN3CC3CCCO3)C(=O)NC2=C1
Total-Surface-Area 381,88
TPSA 88,41
Rotatable-Bonds 6
Aromatic-Rings 3
cLogS -3,86
MW 499,617
cLogP 2,0718
H-Acceptors 9
H-Donors 1
Ro5-violations 0
Druglikeness 4,2687
DrugScore 0,6384495
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,7322
Caco-2-Permeability-B 1,1611
Tetrahymena-pyriformis-Toxicity-B 0,3913
Fish-Toxicity-B 1,2299
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 Strong inhibitor
CYP450-3A4-Substrate Substrate
AMES Toxicity AMES toxic
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor 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 Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
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These data are only available for scientific research purposes.