Page 
 of 463701
Molecule-Name MolPort-000-061-812
Download mol2, pdbqt
SMILES CC1=C(C)C=C2C=C(C(N3CCN(CC3)C3=CC=C(C=C3)[N+]([O-])=O)C3=NN=NN3CC3=CC=CO3)C(=O)NC2=C1
Total-Surface-Area 404,72
TPSA 138,14
Rotatable-Bonds 7
Aromatic-Rings 4
cLogS -4,402
MW 540,582
cLogP 0,6204
H-Acceptors 12
H-Donors 1
Ro5-violations 2
Druglikeness 0,58486
DrugScore 0,4633659
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5901
Caco-2-Permeability-B 0,7192
Tetrahymena-pyriformis-Toxicity-B 0,6579
Fish-Toxicity-B 1,2562
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 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) Danger
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
Page 
 of 463701
These data are only available for scientific research purposes.