SMILES CCOc1nc(NCc2cc(OC)ccc2OC)cc(N)c1C#N
Download BDB-cJNK15910.mol2, BDB-cJNK15910.pdbqt
Total Surface Area 267,77
TPSA 102,42
cLogS -4,457
MW 328,371
cLogP 1,7812
H-Acceptors 7
H-Donors 2
Ro5 violations 0
Druglikeness -5,9681
DrugScore 0,378608329951324
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 1,0716
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 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 2,3248
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,1264
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,8177
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.