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Molecule-Name MolPort-000-044-013
Download mol2, pdbqt
SMILES CCOC1=CC=C(C=C1)\N=C1/OC2=CC=CC=C2C=C1C(=O)NC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1
Total-Surface-Area 384,88
TPSA 88,6
Rotatable-Bonds 6
Aromatic-Rings 5
cLogS -7,36
MW 500,557
cLogP 5,3431
H-Acceptors 7
H-Donors 2
Ro5-violations 2
Druglikeness 1,543
DrugScore 0,06049007
Mutagenic high
Tumorigenic high
Reproductive-Effective low
Irritant low
Rat-Acute-Toxicity 2,0995
Caco-2-Permeability-B 1,0957
Tetrahymena-pyriformis-Toxicity-B 0,7157
Fish-Toxicity-B 1,1085
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 Weak inhibitor
CYP450-3A4-Substrate Non-substrate
AMES Toxicity AMES toxic
CYP450 3A4 Inhibitor Non-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
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These data are only available for scientific research purposes.