Acetic acid (Predicted)

Basic Info

FADB-China IDP1229
Molecular NameAcetic acid
Basis for prediction Calcium acetate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4444
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+0.9639
Human Intestinal AbsorptionHIA+0.9841
Caco-2 PermeabilityCaco2+0.5644
P-glycoprotein SubstrateNon-substrate0.8563
P-glycoprotein InhibitorNon-inhibitor0.9888
Non-inhibitor0.9904
Renal Organic Cation TransporterNon-inhibitor0.9472
Distribution
Subcellular localizationMitochondria0.6703
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7598
CYP450 2D6 SubstrateNon-substrate0.9517
CYP450 3A4 SubstrateNon-substrate0.8093
CYP450 1A2 InhibitorNon-inhibitor0.9406
CYP450 2C9 InhibitorNon-inhibitor0.9695
CYP450 2D6 InhibitorNon-inhibitor0.9729
CYP450 2C19 InhibitorNon-inhibitor0.9907
CYP450 3A4 InhibitorNon-inhibitor0.9827
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9930
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9770
Non-inhibitor0.9876
AMES ToxicityNon AMES toxic0.9815
CarcinogensCarcinogens 0.6452
Fish ToxicityLow FHMT0.6462
Tetrahymena Pyriformis ToxicityLow TPT0.9428
Honey Bee ToxicityHigh HBT0.7866
BiodegradationReady biodegradable0.9069
Acute Oral ToxicityIII0.7890
Carcinogenicity (Three-class)Non-required0.7376

ADMET -- Regression

Model Value Unit
Aqueous solubility0.5496LogS
Caco-2 Permeability1.2846LogPapp, cm/s
Rat Acute Toxicity1.5735LD50, mol/kg
Fish Toxicity3.1825pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.3761pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link