Bicarbonate (Predicted)

Basic Info

FADB-China IDP0101
Molecular NameBicarbonate
Basis for prediction Saturated with sodium bicarbonate
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
SMILESO=C([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+0.9397
Human Intestinal AbsorptionHIA+0.9293
Caco-2 PermeabilityCaco2-0.5257
P-glycoprotein SubstrateNon-substrate0.8790
P-glycoprotein InhibitorNon-inhibitor0.9915
Non-inhibitor0.9932
Renal Organic Cation TransporterNon-inhibitor0.9553
Distribution
Subcellular localizationMitochondria0.8146
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8326
CYP450 2D6 SubstrateNon-substrate0.9111
CYP450 3A4 SubstrateNon-substrate0.8218
CYP450 1A2 InhibitorNon-inhibitor0.9221
CYP450 2C9 InhibitorNon-inhibitor0.9478
CYP450 2D6 InhibitorNon-inhibitor0.9470
CYP450 2C19 InhibitorNon-inhibitor0.9594
CYP450 3A4 InhibitorNon-inhibitor0.9786
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9922
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9596
Non-inhibitor0.9879
AMES ToxicityNon AMES toxic0.9447
CarcinogensCarcinogens 0.5055
Fish ToxicityHigh FHMT0.5868
Tetrahymena Pyriformis ToxicityLow TPT0.8870
Honey Bee ToxicityHigh HBT0.8086
BiodegradationReady biodegradable0.9640
Acute Oral ToxicityIII0.4167
Carcinogenicity (Three-class)Non-required0.6821

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1234LogS
Caco-2 Permeability1.0188LogPapp, cm/s
Rat Acute Toxicity1.8250LD50, mol/kg
Fish Toxicity2.1088pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0995pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link