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Molecule-Name MolPort-047-408-572
Download mol2, pdbqt
SMILES COC1=CC=C2N=CC=C([C@H](NC3=C(NC4=NC5=CC=CC=C5N4)C(=O)C3=O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)C2=C1
Total-Surface-Area 392,29
TPSA 112,24
Rotatable-Bonds 8
Aromatic-Rings 4
cLogS -5,441
MW 534,618
cLogP 3,2276
H-Acceptors 9
H-Donors 3
Ro5-violations 1
Druglikeness -1,5382
DrugScore 0,2653015
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5612
Caco-2-Permeability-B 0,6776
Tetrahymena-pyriformis-Toxicity-B 0,5052
Fish-Toxicity-B 1,1835
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 Non 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 Low CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter 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 Inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
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These data are only available for scientific research purposes.