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Molecule-Name MolPort-047-408-261
Download mol2, pdbqt
SMILES [O-][N+](=O)C1=CC(CN2C(=O)N(CC(=O)NCC3=C(Cl)C=C(Cl)C=C3)C(=O)C3=CC=CC=C23)=CC=C1
Total-Surface-Area 360,38
TPSA 115,54
Rotatable-Bonds 7
Aromatic-Rings 3
cLogS -6,462
MW 513,336
cLogP 3,3335
H-Acceptors 9
H-Donors 1
Ro5-violations 1
Druglikeness -1,1498
DrugScore 0,2476376
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5021
Caco-2-Permeability-B 0,7133
Tetrahymena-pyriformis-Toxicity-B 0,9732
Fish-Toxicity-B 1,3275
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 Strong 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 Nucleus
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Non-inhibitor
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These data are only available for scientific research purposes.