SMILES OCCCCn(c1c2cccc1)c1c2c(C(NC2=O)=O)c2c2c(cccc3)c3cnc12
Download 50451838.mol2, BDB-kin50451838.pdbqt
Total Surface Area 294,47
TPSA 84,22
cLogS -6,026
MW 409,444
cLogP 3,9783
H-Acceptors 6
H-Donors 2
Ro5 violations 0
Druglikeness -1,8961
DrugScore 0,130006839767182
Mutagenic low
Tumorigenic high
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,4903
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 Non-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 Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,0731
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,1975
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,7018
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.