Page 
 of 463701
Molecule-Name MolPort-000-011-881
Download mol2, pdbqt
SMILES COC1=CC=C(C=C1)N1C(SCC(=O)NC2=C(Br)C=CC=C2)=NN=C1C1=CC=NC=C1
Total-Surface-Area 339,37
TPSA 107,23
Rotatable-Bonds 7
Aromatic-Rings 4
cLogS -7,88
MW 496,388
cLogP 3,7916
H-Acceptors 7
H-Donors 1
Ro5-violations 0
Druglikeness 1,4494
DrugScore 0,3185816
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,4647
Caco-2-Permeability-B 1,3415
Tetrahymena-pyriformis-Toxicity-B 0,818
Fish-Toxicity-B 1,2715
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 Mitochondria
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Non-substrate
Human Ether-a-go-go-Related Gene Inhibition B Non-inhibitor
Page 
 of 463701
These data are only available for scientific research purposes.