SMILES CC(C)Nc1nccc(n1)-c1c[nH]nc1-c1ccc(Cl)cc1
Download BDB-cJNK50277836.mol2, BDB-cJNK50277836.pdbqt
Total Surface Area 242,53
TPSA 66,49
cLogS -4,486
MW 313,791
cLogP 2,8785
H-Acceptors 5
H-Donors 2
Ro5 violations 0
Druglikeness 3,0045
DrugScore 0,714888463614975
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,6708
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Danger
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,498
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 1,0471
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 0,8694
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.