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Molecule-Name MolPort-047-398-890
Download mol2, pdbqt
SMILES COCCN(C(C)C)C(=O)C1=CN(CC2=C(OC)C=CC=C2)C=C(C(=O)NCC2=CC=C(C)O2)C1=O
Total-Surface-Area 392,78
TPSA 101,32
Rotatable-Bonds 11
Aromatic-Rings 2
cLogS -2,996
MW 495,574
cLogP 1,2816
H-Acceptors 9
H-Donors 1
Ro5-violations 0
Druglikeness 3,4258
DrugScore 0,6921906
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5936
Caco-2-Permeability-B 1,1135
Tetrahymena-pyriformis-Toxicity-B 0,3741
Fish-Toxicity-B 1,0162
Caco-2-Permeability Caco2+
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity High FHMT
Acute-Oral-Toxicity III
P-glycoprotein-Inhibitor-B 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 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 Non-inhibitor
Subcellular localization Lysosome
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 Non-inhibitor
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These data are only available for scientific research purposes.