Name 10083-24-6
Smile OC1(=C(O)C=CC(=C1)C=CC2(=CC(O)=CC(=C2)O))
Download kin-10083-24-6.mol2, kin-10083-24-6.pdbqt
TPSA 80,92
cLogS -2,568
MW 244,245
cLogP 2,4838
H-Acceptors 4
H-Donors 4
Ro5 violations 0
Druglikeness -1,6732
DrugScore 0,313789565866329
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability Caco2+
Caco-2 Permeability B 0,3217
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 Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor 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 1,886
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 1,3809
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) -0,0788
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.