Ammonium formate (Predicted)

Basic Info

FADB-China IDP0027
Molecular NameAmmonium formate
Basis for prediction Formic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESN.O=CO
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+0.9057
Human Intestinal AbsorptionHIA+0.9529
Caco-2 PermeabilityCaco2-0.6006
P-glycoprotein SubstrateNon-substrate0.8713
P-glycoprotein InhibitorNon-inhibitor0.9931
Non-inhibitor0.9879
Renal Organic Cation TransporterNon-inhibitor0.9466
Distribution
Subcellular localizationMitochondria0.5978
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8393
CYP450 2D6 SubstrateNon-substrate0.9275
CYP450 3A4 SubstrateNon-substrate0.8400
CYP450 1A2 InhibitorNon-inhibitor0.9573
CYP450 2C9 InhibitorNon-inhibitor0.9417
CYP450 2D6 InhibitorNon-inhibitor0.9729
CYP450 2C19 InhibitorNon-inhibitor0.9821
CYP450 3A4 InhibitorNon-inhibitor0.9644
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9826
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9763
Non-inhibitor0.9837
AMES ToxicityNon AMES toxic0.9657
CarcinogensCarcinogens 0.5557
Fish ToxicityLow FHMT0.6160
Tetrahymena Pyriformis ToxicityLow TPT0.9848
Honey Bee ToxicityHigh HBT0.6666
BiodegradationReady biodegradable0.9659
Acute Oral ToxicityIII0.6272
Carcinogenicity (Three-class)Non-required0.7349

ADMET -- Regression

Model Value Unit
Aqueous solubility1.2454LogS
Caco-2 Permeability1.1385LogPapp, cm/s
Rat Acute Toxicity1.3299LD50, mol/kg
Fish Toxicity3.1456pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.4234pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link