Propionic acid (Predicted)

Basic Info

FADB-China IDP1372
Molecular NamePropionic acid
Basis for prediction Calcium propionate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4545
2D StructureNo image
SMILESCCC(=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+0.9410
Human Intestinal AbsorptionHIA+0.9893
Caco-2 PermeabilityCaco2+0.6324
P-glycoprotein SubstrateNon-substrate0.7959
P-glycoprotein InhibitorNon-inhibitor0.9671
Non-inhibitor0.9909
Renal Organic Cation TransporterNon-inhibitor0.9624
Distribution
Subcellular localizationMitochondria0.5849
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7880
CYP450 2D6 SubstrateNon-substrate0.9394
CYP450 3A4 SubstrateNon-substrate0.8006
CYP450 1A2 InhibitorNon-inhibitor0.8922
CYP450 2C9 InhibitorNon-inhibitor0.9639
CYP450 2D6 InhibitorNon-inhibitor0.9667
CYP450 2C19 InhibitorNon-inhibitor0.9794
CYP450 3A4 InhibitorNon-inhibitor0.9763
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9876
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9681
Non-inhibitor0.9778
AMES ToxicityNon AMES toxic0.9401
CarcinogensCarcinogens 0.6548
Fish ToxicityLow FHMT0.5937
Tetrahymena Pyriformis ToxicityLow TPT0.8365
Honey Bee ToxicityHigh HBT0.7513
BiodegradationReady biodegradable0.9079
Acute Oral ToxicityIII0.9124
Carcinogenicity (Three-class)Non-required0.7073

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6067LogS
Caco-2 Permeability1.1352LogPapp, cm/s
Rat Acute Toxicity1.4864LD50, mol/kg
Fish Toxicity3.5551pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6348pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals
PubChem LinkURL Link