SMILES Cc1nn(C)c2n(OC3CCCC3)c3ccc(Cl)cc3c(=O)c12
Download BDB-cJNK15882.mol2, BDB-cJNK15882.pdbqt
Total Surface Area 239,51
TPSA 47,36
cLogS -6,627
MW 331,802
cLogP 3,3492
H-Acceptors 5
H-Donors 0
Ro5 violations 0
Druglikeness 1,9336
DrugScore 0,108757486424565
Mutagenic high
Tumorigenic low
Reproductive Effective low
Irritant high
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 1,3696
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-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 Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,5415
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,7528
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,079
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.