SMILES S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
Download BDB-cJNK50345609.mol2, BDB-cJNK50345609.pdbqt
Total Surface Area 230,32
TPSA 72,61
cLogS -5,15
MW 304,376
cLogP 3,3256
H-Acceptors 4
H-Donors 1
Ro5 violations 0
Druglikeness 1,8993
DrugScore 0,13008608800295
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,4249
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I 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 Inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity AMES toxic
Carcinogenicity (Three-class) Danger
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,3826
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,8055
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,1473
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.