SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n(CC(C)=O)n1)S(C)(=O)=O
Download BDB-cJNK50376123.mol2, BDB-cJNK50376123.pdbqt
Total Surface Area 375,77
TPSA 114,79
cLogS -4,805
MW 526,012
cLogP 2,313
H-Acceptors 8
H-Donors 0
Ro5 violations 1
Druglikeness 6,9783
DrugScore 0,204653877186314
Mutagenic low
Tumorigenic low
Reproductive Effective high
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 1,0517
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Inhibitor
Renal Organic Cation Transporter Non-inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,6026
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,5949
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,45
Acute Oral Toxicity III
Carcinogens Carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.