SMILES Fc1ccc(Br)cc1-c1nc(Nc2ccncc2C(=O)NCCCN2CCCC2=O)c2nccnc2n1
Download BDB-cJNK50204832.mol2, BDB-cJNK50204832.pdbqt
Total Surface Area 383,94
TPSA 125,89
cLogS -6,23
MW 565,406
cLogP 2,9846
H-Acceptors 10
H-Donors 2
Ro5 violations 1
Druglikeness 0,66199
DrugScore 0,251549509203259
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,2703
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I 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 Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-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 2,5397
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,5366
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,4352
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Nucleus
These data are only available for scientific research purposes.