SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Download BDB-cJNK50341519.mol2, BDB-cJNK50341519.pdbqt
Total Surface Area 364,78
TPSA 102,49
cLogS -3,363
MW 473,579
cLogP 0,7958
H-Acceptors 9
H-Donors 3
Ro5 violations 0
Druglikeness 7,468
DrugScore 0,719485448695308
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 0,5532
P-glycoprotein Substrate 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 Substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-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 2,5572
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,3027
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,6491
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.