of 463701
Molecule-Name MolPort-000-044-017
Download mol2, pdbqt
Total-Surface-Area 393,38
TPSA 97,83
Rotatable-Bonds 6
Aromatic-Rings 5
cLogS -7,078
MW 516,556
cLogP 4,8668
H-Acceptors 8
H-Donors 2
Ro5-violations 1
Druglikeness 3,0098
DrugScore 0,2413338
Mutagenic none
Tumorigenic none
Reproductive-Effective low
Irritant none
Rat-Acute-Toxicity 2,3112
Caco-2-Permeability-B 0,9476
Tetrahymena-pyriformis-Toxicity-B 0,6698
Fish-Toxicity-B 1,0285
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 Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Non-substrate
Human Ether-a-go-go-Related Gene Inhibition B Non-inhibitor
 of 463701
These data are only available for scientific research purposes.