Acetic acid (Predicted)

Basic Info

FADB-China IDP1084
Molecular NameAcetic acid
Basis for prediction Acetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESCC(=O)[O-]
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9742
Human Intestinal AbsorptionHIA+0.9502
Caco-2 PermeabilityCaco2+0.5968
P-glycoprotein SubstrateNon-substrate0.8714
P-glycoprotein InhibitorNon-inhibitor0.9900
Non-inhibitor0.9920
Renal Organic Cation TransporterNon-inhibitor0.9466
Distribution
Subcellular localizationMitochondria0.6597
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7913
CYP450 2D6 SubstrateNon-substrate0.9384
CYP450 3A4 SubstrateNon-substrate0.7921
CYP450 1A2 InhibitorNon-inhibitor0.8774
CYP450 2C9 InhibitorNon-inhibitor0.9482
CYP450 2D6 InhibitorNon-inhibitor0.9667
CYP450 2C19 InhibitorNon-inhibitor0.9786
CYP450 3A4 InhibitorNon-inhibitor0.9854
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9818
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9666
Non-inhibitor0.9889
AMES ToxicityNon AMES toxic0.9635
CarcinogensCarcinogens 0.6222
Fish ToxicityLow FHMT0.5188
Tetrahymena Pyriformis ToxicityLow TPT0.9789
Honey Bee ToxicityHigh HBT0.7907
BiodegradationReady biodegradable0.9758
Acute Oral ToxicityIII0.7885
Carcinogenicity (Three-class)Non-required0.6783

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2496LogS
Caco-2 Permeability1.3611LogPapp, cm/s
Rat Acute Toxicity1.6315LD50, mol/kg
Fish Toxicity2.4080pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.6038pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, T3DB
PubChem LinkURL Link