Methyl butyrate (Predicted)

Basic Info

FADB-China IDP2471
Molecular NameMethyl butyrate
Basis for prediction Methyl acetoacetate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7455
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCCC(=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+0.9895
Human Intestinal AbsorptionHIA+0.9851
Caco-2 PermeabilityCaco2+0.7983
P-glycoprotein SubstrateNon-substrate0.7440
P-glycoprotein InhibitorNon-inhibitor0.9092
Non-inhibitor0.9241
Renal Organic Cation TransporterNon-inhibitor0.9022
Distribution
Subcellular localizationMitochondria0.5086
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8506
CYP450 2D6 SubstrateNon-substrate0.8894
CYP450 3A4 SubstrateNon-substrate0.6345
CYP450 1A2 InhibitorNon-inhibitor0.6332
CYP450 2C9 InhibitorNon-inhibitor0.9495
CYP450 2D6 InhibitorNon-inhibitor0.9557
CYP450 2C19 InhibitorNon-inhibitor0.9467
CYP450 3A4 InhibitorNon-inhibitor0.9871
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9327
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9510
Non-inhibitor0.9371
AMES ToxicityNon AMES toxic0.9604
CarcinogensCarcinogens 0.5680
Fish ToxicityHigh FHMT0.5269
Tetrahymena Pyriformis ToxicityLow TPT0.8366
Honey Bee ToxicityHigh HBT0.7767
BiodegradationReady biodegradable0.9391
Acute Oral ToxicityIII0.8509
Carcinogenicity (Three-class)Non-required0.6880

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3849LogS
Caco-2 Permeability1.3904LogPapp, cm/s
Rat Acute Toxicity1.2787LD50, mol/kg
Fish Toxicity1.6960pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0712pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link