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Molecule-Name MolPort-000-053-584
Download mol2, pdbqt
SMILES COC1=CC=C(C=C1)C1=NC(N2CCN(CC2)C(=O)C2CCCCC2)=C2C(SC3=C2CCCC3)=N1
Total-Surface-Area 372,57
TPSA 86,8
Rotatable-Bonds 4
Aromatic-Rings 3
cLogS -7,681
MW 490,67
cLogP 5,4744
H-Acceptors 6
H-Donors 0
Ro5-violations 1
Druglikeness 3,2848
DrugScore 0,1656725
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant high
Rat-Acute-Toxicity 2,533
Caco-2-Permeability-B 1,5099
Tetrahymena-pyriformis-Toxicity-B 0,5399
Fish-Toxicity-B 1,3911
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 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 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 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.