Acetoacetic Acid (Predicted)

Basic Info

FADB-China IDP2472
Molecular NameAcetoacetic Acid
Basis for prediction Methyl acetoacetate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7273
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(=O)CC(=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+0.9678
Human Intestinal AbsorptionHIA+0.9817
Caco-2 PermeabilityCaco2-0.5194
P-glycoprotein SubstrateNon-substrate0.7736
P-glycoprotein InhibitorNon-inhibitor0.9274
Non-inhibitor0.9567
Renal Organic Cation TransporterNon-inhibitor0.9551
Distribution
Subcellular localizationMitochondria0.8149
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8049
CYP450 2D6 SubstrateNon-substrate0.9101
CYP450 3A4 SubstrateNon-substrate0.7798
CYP450 1A2 InhibitorNon-inhibitor0.9394
CYP450 2C9 InhibitorNon-inhibitor0.9777
CYP450 2D6 InhibitorNon-inhibitor0.9614
CYP450 2C19 InhibitorNon-inhibitor0.9582
CYP450 3A4 InhibitorNon-inhibitor0.9731
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9924
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9632
Non-inhibitor0.9825
AMES ToxicityNon AMES toxic0.9424
CarcinogensCarcinogens 0.5436
Fish ToxicityHigh FHMT0.5664
Tetrahymena Pyriformis ToxicityLow TPT0.8768
Honey Bee ToxicityHigh HBT0.6970
BiodegradationReady biodegradable0.9425
Acute Oral ToxicityIII0.8370
Carcinogenicity (Three-class)Non-required0.7165

ADMET -- Regression

Model Value Unit
Aqueous solubility0.0954LogS
Caco-2 Permeability0.5808LogPapp, cm/s
Rat Acute Toxicity1.8971LD50, mol/kg
Fish Toxicity1.9363pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8101pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB
PubChem LinkURL Link