SMILES Cc1cc(C)c(NC(=O)c2cc([nH]n2)-c2ccccc2)c(C)c1
Download BDB-cJNK50102607.mol2, BDB-cJNK50102607.pdbqt
Total Surface Area 247,1
TPSA 57,78
cLogS -4,535
MW 305,38
cLogP 3,5366
H-Acceptors 4
H-Donors 2
Ro5 violations 0
Druglikeness 4,6112
DrugScore 0,695554449958033
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 1,2355
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 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 2,1182
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,5822
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,5405
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.