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Molecule-Name MolPort-000-035-369
Download mol2, pdbqt
SMILES NC(=O)C1=C(NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC2=CC=CC=C2)SC2=C1CCC2
Total-Surface-Area 354,51
TPSA 158,4
Rotatable-Bonds 7
Aromatic-Rings 3
cLogS -6,081
MW 490,607
cLogP 3,6972
H-Acceptors 7
H-Donors 2
Ro5-violations 0
Druglikeness 3,6539
DrugScore 0,4222577
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,2994
Caco-2-Permeability-B 0,4771
Tetrahymena-pyriformis-Toxicity-B 0,4467
Fish-Toxicity-B 1,608
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 Non-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 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.