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Molecule-Name MolPort-000-043-097
Download mol2, pdbqt
SMILES COC1=CC=C(CN2N=NN=C2CN(CC2=CC=C3OCOC3=C2)CC2=CC3=CC=C(C)C=C3NC2=O)C=C1
Total-Surface-Area 398,56
TPSA 103,63
Rotatable-Bonds 9
Aromatic-Rings 4
cLogS -4,783
MW 524,579
cLogP 2,9414
H-Acceptors 10
H-Donors 1
Ro5-violations 1
Druglikeness 4,3376
DrugScore 0,519579
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5649
Caco-2-Permeability-B 1,0836
Tetrahymena-pyriformis-Toxicity-B 0,3641
Fish-Toxicity-B 1,332
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 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 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.