Acetoacetate (Predicted)

Basic Info

FADB-China IDP2474
Molecular NameAcetoacetate
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+0.9831
Human Intestinal AbsorptionHIA+0.9284
Caco-2 PermeabilityCaco2+0.5352
P-glycoprotein SubstrateNon-substrate0.8310
P-glycoprotein InhibitorNon-inhibitor0.9472
Non-inhibitor0.9647
Renal Organic Cation TransporterNon-inhibitor0.9425
Distribution
Subcellular localizationMitochondria0.8332
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8318
CYP450 2D6 SubstrateNon-substrate0.9048
CYP450 3A4 SubstrateNon-substrate0.7604
CYP450 1A2 InhibitorNon-inhibitor0.8780
CYP450 2C9 InhibitorNon-inhibitor0.9246
CYP450 2D6 InhibitorNon-inhibitor0.9494
CYP450 2C19 InhibitorNon-inhibitor0.9127
CYP450 3A4 InhibitorNon-inhibitor0.9711
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9711
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9393
Non-inhibitor0.9861
AMES ToxicityNon AMES toxic0.9419
CarcinogensCarcinogens 0.5900
Fish ToxicityHigh FHMT0.6147
Tetrahymena Pyriformis ToxicityLow TPT0.9599
Honey Bee ToxicityHigh HBT0.7123
BiodegradationReady biodegradable0.9844
Acute Oral ToxicityIII0.7463
Carcinogenicity (Three-class)Non-required0.6313

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3874LogS
Caco-2 Permeability0.7452LogPapp, cm/s
Rat Acute Toxicity1.9539LD50, mol/kg
Fish Toxicity1.2558pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.3084pIGC50, ug/L

References

TitleData Sources
Source , T3DB
PubChem LinkURL Link