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Molecule-Name MolPort-000-010-889
Download mol2, pdbqt
SMILES COC1=CC=C(C=C1)N1C(CNC2=C(Cl)C=CC=C2)=NN=C1SCC(=O)NC1=CC=C(C=C1)C(C)=O
Total-Surface-Area 392,63
TPSA 123,44
Rotatable-Bonds 10
Aromatic-Rings 4
cLogS -7,783
MW 522,028
cLogP 3,8561
H-Acceptors 8
H-Donors 2
Ro5-violations 1
Druglikeness 3,5566
DrugScore 0,1973961
Mutagenic high
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,4574
Caco-2-Permeability-B 1,2084
Tetrahymena-pyriformis-Toxicity-B 0,6745
Fish-Toxicity-B 1,2796
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 Substrate
AMES Toxicity Non 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) 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 Non-substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
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These data are only available for scientific research purposes.