SMILES COCOc(cc(cc1)-c2ccccc2)c1-c(cc1)ccc1C(OC)=O
Download 50454017.mol2, BDB-kin50454017.pdbqt
Total Surface Area 278,81
TPSA 44,76
cLogS -6,397
MW 348,397
cLogP 4,7479
H-Acceptors 4
H-Donors 0
Ro5 violations 0
Druglikeness -3,8536
DrugScore 0,222262036952837
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 1,3699
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 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 Ready biodegradable
Rat Acute Toxicity 2,1116
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,8382
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 0,4179
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.