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Molecule-Name MolPort-000-023-773
Download mol2, pdbqt
SMILES CCOC1=CC=C(OCC)C(NC(=O)CSC2=NC3=C(C(C)=C(C)S3)C(=O)N2CCOC)=C1
Total-Surface-Area 373,28
TPSA 143
Rotatable-Bonds 11
Aromatic-Rings 2
cLogS -5,092
MW 491,631
cLogP 3,6449
H-Acceptors 8
H-Donors 1
Ro5-violations 0
Druglikeness 2,5165
DrugScore 0,4865317
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,5033
Caco-2-Permeability-B 1,0148
Tetrahymena-pyriformis-Toxicity-B 0,565
Fish-Toxicity-B 1,2024
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 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 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 Inhibitor
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These data are only available for scientific research purposes.