Ethyl acetoacetate (Predicted)

Basic Info

FADB-China IDP2468
Molecular NameEthyl acetoacetate
Basis for prediction Methyl acetoacetate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6809
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8594
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCCOC(=O)CC(C)=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+0.9844
Human Intestinal AbsorptionHIA+0.9944
Caco-2 PermeabilityCaco2+0.6161
P-glycoprotein SubstrateNon-substrate0.7214
P-glycoprotein InhibitorNon-inhibitor0.7183
Non-inhibitor0.8907
Renal Organic Cation TransporterNon-inhibitor0.9207
Distribution
Subcellular localizationMitochondria0.8693
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8987
CYP450 2D6 SubstrateNon-substrate0.9069
CYP450 3A4 SubstrateNon-substrate0.6639
CYP450 1A2 InhibitorNon-inhibitor0.7539
CYP450 2C9 InhibitorNon-inhibitor0.8885
CYP450 2D6 InhibitorNon-inhibitor0.9310
CYP450 2C19 InhibitorNon-inhibitor0.8446
CYP450 3A4 InhibitorNon-inhibitor0.9253
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7783
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9679
Non-inhibitor0.9062
AMES ToxicityNon AMES toxic0.9528
CarcinogensCarcinogens 0.6969
Fish ToxicityHigh FHMT0.5673
Tetrahymena Pyriformis ToxicityLow TPT0.8608
Honey Bee ToxicityHigh HBT0.7471
BiodegradationReady biodegradable0.9578
Acute Oral ToxicityIII0.7985
Carcinogenicity (Three-class)Non-required0.5187

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8904LogS
Caco-2 Permeability0.8130LogPapp, cm/s
Rat Acute Toxicity1.5459LD50, mol/kg
Fish Toxicity1.6491pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5994pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link