SMILES CCOc1nc(NC(C)=O)cc(C)c1C#N
Download BDB-cJNK15971.mol2, BDB-cJNK15971.pdbqt
Total Surface Area 183,48
TPSA 75,01
cLogS -3,648
MW 219,243
cLogP 1,581
H-Acceptors 5
H-Donors 1
Ro5 violations 0
Druglikeness -5,241
DrugScore 0,4364430920546
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 1,6333
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 Substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,3295
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,1656
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,6353
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.