PUBCHEM ID 176
UNII Q40Q9N063P
Preferred Term ACETIC ACID
CAS 64-19-7
INCHIKEY QTBSBXVTEAMEQO-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles CC(O)=O
Total Surface Area 49,86
Relative PSA 0,52427
TPSA 37,3
cLogS -0,459
MW 60,0518
cLogP -0,2991
H-Acceptors 2
H-Donors 1
Ro5 violations 0
Druglikeness -2,2628
DrugScore 0,116966257604514
Mutagenic high
Tumorigenic none
Reproductive Effective high
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,2846
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 Carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 3,1825
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -1,3761
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,5735
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.