Ammonium propionate (Predicted)

Basic Info

FADB-China IDP1374
Molecular NameAmmonium propionate
Basis for prediction Calcium propionate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3784
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4167
2D StructureNo image
SMILESCCC(=O)O.N
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+0.8487
Human Intestinal AbsorptionHIA+0.9812
Caco-2 PermeabilityCaco2-0.5452
P-glycoprotein SubstrateNon-substrate0.7597
P-glycoprotein InhibitorNon-inhibitor0.9752
Non-inhibitor0.9870
Renal Organic Cation TransporterNon-inhibitor0.9642
Distribution
Subcellular localizationMitochondria0.5364
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8116
CYP450 2D6 SubstrateNon-substrate0.9000
CYP450 3A4 SubstrateNon-substrate0.8100
CYP450 1A2 InhibitorNon-inhibitor0.9244
CYP450 2C9 InhibitorNon-inhibitor0.9434
CYP450 2D6 InhibitorNon-inhibitor0.9679
CYP450 2C19 InhibitorNon-inhibitor0.9741
CYP450 3A4 InhibitorNon-inhibitor0.9297
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9736
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9623
Non-inhibitor0.9689
AMES ToxicityNon AMES toxic0.9426
CarcinogensCarcinogens 0.5941
Fish ToxicityLow FHMT0.5475
Tetrahymena Pyriformis ToxicityLow TPT0.9567
Honey Bee ToxicityHigh HBT0.6091
BiodegradationReady biodegradable0.9434
Acute Oral ToxicityIII0.8497
Carcinogenicity (Three-class)Non-required0.6947

ADMET -- Regression

Model Value Unit
Aqueous solubility0.9257LogS
Caco-2 Permeability0.8776LogPapp, cm/s
Rat Acute Toxicity1.5272LD50, mol/kg
Fish Toxicity3.8194pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0781pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, OpenFoodTox
PubChem LinkURL Link