Methyl acetoacetate

Basic Info

FADB-China IDC0457
Substance NameNifedipine
Substance Chinese Name硝苯地平
Molecular NameMethyl acetoacetate
Molecular Chinese Name乙酰乙酸甲酯
2D StructureNo image
CAS Number105-45-3
PubChem CID7757
FormulaC5H8O3
IUPAC NameMethyl 3-oxobutanoate
InChI KeyWRQNANDWMGAFTP-UHFFFAOYSA-N
InChIInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
Canonical SMILES

CC(=O)CC(=O)OC

Isomeric SMILES

CC(=O)CC(=O)OC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Methyl 3-oxobutanoate
        
            105-45-3
        
            Acetoacetic acid methyl ester
        
            Methylacetoacetate
        
            Methyl 3-oxobutyrate
        
            3-Oxobutanoic acid methyl ester
        
            Methyl acetylacetate
        
            Methyl acetylacetonate
        
            METHYL ACETOACETATE
        
            Butanoic acid, 3-oxo-, methyl ester
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight116.116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Complexity106
Monoisotopic Mass116.047
Exact Mass116.047
XLogP0
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9850
Human Intestinal AbsorptionHIA+0.9806
Caco-2 PermeabilityCaco2+0.6005
P-glycoprotein SubstrateNon-substrate0.7528
P-glycoprotein InhibitorNon-inhibitor0.8048
Non-inhibitor0.8465
Renal Organic Cation TransporterNon-inhibitor0.9132
Distribution
Subcellular localizationMitochondria0.8461
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8603
CYP450 2D6 SubstrateNon-substrate0.9038
CYP450 3A4 SubstrateNon-substrate0.6925
CYP450 1A2 InhibitorNon-inhibitor0.8545
CYP450 2C9 InhibitorNon-inhibitor0.9485
CYP450 2D6 InhibitorNon-inhibitor0.9563
CYP450 2C19 InhibitorNon-inhibitor0.9259
CYP450 3A4 InhibitorNon-inhibitor0.9819
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9484
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9691
Non-inhibitor0.9793
AMES ToxicityNon AMES toxic0.9587
CarcinogensCarcinogens 0.5939
Fish ToxicityHigh FHMT0.7305
Tetrahymena Pyriformis ToxicityLow TPT0.8763
Honey Bee ToxicityHigh HBT0.8035
BiodegradationReady biodegradable0.8852
Acute Oral ToxicityIII0.7991
Carcinogenicity (Three-class)Non-required0.6950

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4985LogS
Caco-2 Permeability0.7907LogPapp, cm/s
Rat Acute Toxicity1.5874LD50, mol/kg
Fish Toxicity1.3330pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9667pIGC50, ug/L

Related Foods

FADB-China ID F0134
Food Image No Pictures
Food Name Food and health products
Food Chinese Name 食品及保健品
Food Type Processed food
References 食品补充检验方法征集目录

Potential Illegal Additives

ID Structure Name Source PubChem Link


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Ethyl acetoacetate		 

FRCD

Link


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Ethyl Acetoacetate		 

FRCD

Link


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ETHYL ACETOACETATE		 

FRCD

Link


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Methyl butyrate		 

FRCD

Link


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Acetoacetic Acid		 

DrugBank, T3DB

Link


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Acetoacetic acid		 

DrugBank, T3DB

Link


No Image

Acetoacetate		 

, T3DB

Link


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Methyl Butyrate		 

FRCD

Link


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METHYL BUTYRATE		 

FRCD

Link


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Methyl 3-oxovalerate		 

FRCD

Link


No Image

Acetoacetate		 

, T3DB

Link

References

TitleDOI/PubMed/ISSN
食品补充检验方法征集目录