Ammonium acetate (Predicted)

Basic Info

FADB-China IDP0015
Molecular NameAmmonium acetate
Basis for prediction Acetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8889
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCC(=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+0.8961
Human Intestinal AbsorptionHIA+0.9724
Caco-2 PermeabilityCaco2-0.6590
P-glycoprotein SubstrateNon-substrate0.8283
P-glycoprotein InhibitorNon-inhibitor0.9918
Non-inhibitor0.9869
Renal Organic Cation TransporterNon-inhibitor0.9494
Distribution
Subcellular localizationMitochondria0.5936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7859
CYP450 2D6 SubstrateNon-substrate0.9211
CYP450 3A4 SubstrateNon-substrate0.8163
CYP450 1A2 InhibitorNon-inhibitor0.9582
CYP450 2C9 InhibitorNon-inhibitor0.9388
CYP450 2D6 InhibitorNon-inhibitor0.9775
CYP450 2C19 InhibitorNon-inhibitor0.9859
CYP450 3A4 InhibitorNon-inhibitor0.9585
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9840
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9728
Non-inhibitor0.9824
AMES ToxicityNon AMES toxic0.9765
CarcinogensCarcinogens 0.5797
Fish ToxicityLow FHMT0.6036
Tetrahymena Pyriformis ToxicityLow TPT0.9831
Honey Bee ToxicityHigh HBT0.6466
BiodegradationReady biodegradable0.9469
Acute Oral ToxicityIII0.7246
Carcinogenicity (Three-class)Non-required0.7580

ADMET -- Regression

Model Value Unit
Aqueous solubility0.9945LogS
Caco-2 Permeability1.0336LogPapp, cm/s
Rat Acute Toxicity1.3909LD50, mol/kg
Fish Toxicity3.6182pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.6394pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link