SMILES C[C@@H](CC(C)(C)C)COC(c(cc1)ccc1-c(cccc1-c2ccccc2)c1OCOC)=O
Download 50454015.mol2, BDB-kin50454015.pdbqt
Total Surface Area 366,02
TPSA 44,76
cLogS -8,004
MW 446,585
cLogP 7,5198
H-Acceptors 4
H-Donors 0
Ro5 violations 1
Druglikeness -8,2932
DrugScore 0,116420004344759
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 1,3444
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I 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 Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Non-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 2,2326
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 1,2932
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 0,3422
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.