PUBCHEM ID 102
UNII H652F6XF7Y
Preferred Term 3-HYDROXYBENZYL ALCOHOL
CAS 620-24-6
INCHIKEY OKVJCVWFVRATSG-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles OCc1cccc(O)c1
Total Surface Area 99,72
Relative PSA 0,26274
TPSA 40,46
cLogS -1,204
MW 124,139
cLogP 0,7166
H-Acceptors 2
H-Donors 2
Ro5 violations 0
Druglikeness -2,2456
DrugScore 0,192684357251275
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,4952
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
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
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 1,8232
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,8949
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,049
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.