Formate (Predicted)

Basic Info

FADB-China IDP1406
Molecular NameFormate
Basis for prediction Formic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESO=C[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+0.9745
Human Intestinal AbsorptionHIA+0.9165
Caco-2 PermeabilityCaco2+0.6320
P-glycoprotein SubstrateNon-substrate0.9046
P-glycoprotein InhibitorNon-inhibitor0.9917
Non-inhibitor0.9929
Renal Organic Cation TransporterNon-inhibitor0.9439
Distribution
Subcellular localizationMitochondria0.6560
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8434
CYP450 2D6 SubstrateNon-substrate0.9406
CYP450 3A4 SubstrateNon-substrate0.8176
CYP450 1A2 InhibitorNon-inhibitor0.8636
CYP450 2C9 InhibitorNon-inhibitor0.9468
CYP450 2D6 InhibitorNon-inhibitor0.9599
CYP450 2C19 InhibitorNon-inhibitor0.9709
CYP450 3A4 InhibitorNon-inhibitor0.9870
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9793
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9709
Non-inhibitor0.9897
AMES ToxicityNon AMES toxic0.9393
CarcinogensCarcinogens 0.5954
Fish ToxicityLow FHMT0.5280
Tetrahymena Pyriformis ToxicityLow TPT0.9671
Honey Bee ToxicityHigh HBT0.8053
BiodegradationReady biodegradable0.9840
Acute Oral ToxicityIII0.7123
Carcinogenicity (Three-class)Non-required0.6667

ADMET -- Regression

Model Value Unit
Aqueous solubility0.4902LogS
Caco-2 Permeability1.4626LogPapp, cm/s
Rat Acute Toxicity1.7592LD50, mol/kg
Fish Toxicity1.8944pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.2163pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link