SMILES [O-][N+](=O)c1cnc(Sc2nnc(-c3cccc4ccccc34)n2Cc2ccco2)s1
Download BDB-cJNK29304.mol2, BDB-cJNK29304.pdbqt
Total Surface Area 313,17
TPSA 156,1
cLogS -6,219
MW 435,487
cLogP 3,6019
H-Acceptors 8
H-Donors 0
Ro5 violations 0
Druglikeness -2
DrugScore 0,125154027516085
Mutagenic none
Tumorigenic high
Reproductive Effective low
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 1,2274
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 Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity AMES toxic
Carcinogenicity (Three-class) Danger
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,4844
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,9133
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,2341
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.