Methyl 3-oxovalerate (Predicted)

Basic Info

FADB-China IDP2477
Molecular NameMethyl 3-oxovalerate
Basis for prediction Methyl acetoacetate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6809
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7857
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCCC(=O)CC(=O)OC
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+0.9726
Human Intestinal AbsorptionHIA+0.9873
Caco-2 PermeabilityCaco2+0.5851
P-glycoprotein SubstrateNon-substrate0.7339
P-glycoprotein InhibitorNon-inhibitor0.7870
Non-inhibitor0.9193
Renal Organic Cation TransporterNon-inhibitor0.9216
Distribution
Subcellular localizationMitochondria0.8543
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8747
CYP450 2D6 SubstrateNon-substrate0.9162
CYP450 3A4 SubstrateNon-substrate0.7108
CYP450 1A2 InhibitorNon-inhibitor0.8533
CYP450 2C9 InhibitorNon-inhibitor0.9329
CYP450 2D6 InhibitorNon-inhibitor0.9516
CYP450 2C19 InhibitorNon-inhibitor0.8897
CYP450 3A4 InhibitorNon-inhibitor0.9785
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9132
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9711
Non-inhibitor0.9755
AMES ToxicityNon AMES toxic0.9369
CarcinogensCarcinogens 0.6352
Fish ToxicityHigh FHMT0.6128
Tetrahymena Pyriformis ToxicityLow TPT0.8804
Honey Bee ToxicityHigh HBT0.8213
BiodegradationReady biodegradable0.8885
Acute Oral ToxicityIII0.8004
Carcinogenicity (Three-class)Non-required0.7128

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1029LogS
Caco-2 Permeability0.7093LogPapp, cm/s
Rat Acute Toxicity1.7026LD50, mol/kg
Fish Toxicity2.0149pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.2618pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link