SMILES Clc1ccc2c(c1)n(cc(CNC(=O)c1cnc(s1)N1CCOCC1)c2=O)-c1ccccc1
Download BDB-cJNK100536.mol2, BDB-cJNK100536.pdbqt
Total Surface Area 346,97
TPSA 103,01
cLogS -6,439
MW 480,975
cLogP 3,9838
H-Acceptors 7
H-Donors 1
Ro5 violations 0
Druglikeness 4,8809
DrugScore 0,400669282977503
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 1,0539
P-glycoprotein Substrate Non-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 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 2,3923
hERG inhibition (predictor I) Strong inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,6129
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,2287
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.