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Molecule-Name MolPort-000-008-395
Download mol2, pdbqt
SMILES BrC1=C(C=CC=C1)C1=NN=C(SCC(=O)N2CCCC3=C2C=CC=C3)N1C1=CC=CC=C1
Total-Surface-Area 344,97
TPSA 76,32
Rotatable-Bonds 5
Aromatic-Rings 4
cLogS -9,252
MW 505,439
cLogP 5,5913
H-Acceptors 5
H-Donors 0
Ro5-violations 2
Druglikeness 1,7827
DrugScore 0,1893732
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant low
Rat-Acute-Toxicity 2,5695
Caco-2-Permeability-B 1,0539
Tetrahymena-pyriformis-Toxicity-B 0,8611
Fish-Toxicity-B 1,3236
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 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 Non-substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
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These data are only available for scientific research purposes.