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Molecule-Name MolPort-047-399-051
Download mol2, pdbqt
SMILES CC#CCN1C(=O)NC(CC2=CC(F)=CC=C2)(C2CCN(CC2)C(=O)C2=CC=C(S2)C(C)=O)C1=O
Total-Surface-Area 371,16
TPSA 115,03
Rotatable-Bonds 6
Aromatic-Rings 2
cLogS -7,013
MW 495,573
cLogP 3,8599
H-Acceptors 7
H-Donors 1
Ro5-violations 0
Druglikeness 3,3918
DrugScore 0,2924944
Mutagenic none
Tumorigenic none
Reproductive-Effective low
Irritant none
Rat-Acute-Toxicity 2,5904
Caco-2-Permeability-B 0,8572
Tetrahymena-pyriformis-Toxicity-B 0,5848
Fish-Toxicity-B 1,4596
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 Non AMES toxic
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-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.