SMILES CC(C)(C)c(cc1)cc(O)c1-c(cc1)ccc1C(OC)=O
Download 50454012.mol2, BDB-kin50454012.pdbqt
Total Surface Area 226,57
TPSA 46,53
cLogS -4,707
MW 284,354
cLogP 4,468
H-Acceptors 3
H-Donors 1
Ro5 violations 0
Druglikeness -6,8197
DrugScore 0,309567119063198
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 1,3192
P-glycoprotein Substrate Non-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 Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor 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 2,4072
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 1,8656
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) -0,0064
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.