of 463701
Molecule-Name MolPort-047-408-582
Download mol2, pdbqt
SMILES [N-]1C2=C3C=CC=CC3=C1\N=C1/N=C(\N=C3/N=C([N-]C4=N\C(=N/2)C2=C4C=CC=C2)C2=C3C=CC=C2)C2=C1C=CC=C2
Total-Surface-Area 346,54
TPSA 74,16
Rotatable-Bonds 0
Aromatic-Rings 5
cLogS -8,877
MW 512,535
cLogP 1,3716
H-Acceptors 8
H-Donors 0
Ro5-violations 1
Druglikeness 1,3733
DrugScore 0,331005
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,4883
Caco-2-Permeability-B 1,0537
Tetrahymena-pyriformis-Toxicity-B 1,3091
Fish-Toxicity-B 0,9528
Caco-2-Permeability Caco2-
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity Low 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 Non-substrate
AMES Toxicity 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 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.