SMILES Cn1nc(CCC(O)=O)c2c1n(O)c1ccc(Cl)cc1c2=O
Download BDB-cJNK15893.mol2, BDB-cJNK15893.pdbqt
Total Surface Area 221,18
TPSA 95,66
cLogS -5,223
MW 321,719
cLogP 1,5259
H-Acceptors 7
H-Donors 2
Ro5 violations 0
Druglikeness 2,5534
DrugScore 0,311804508684454
Mutagenic high
Tumorigenic low
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II -0,016
P-glycoprotein Substrate 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 Non-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 AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,5229
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,6036
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,2137
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.