Carbonate (Predicted)

Basic Info

FADB-China IDP2351
Molecular NameCarbonate
Basis for prediction Saturated with sodium bicarbonate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5556
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+0.9576
Human Intestinal AbsorptionHIA+0.9794
Caco-2 PermeabilityCaco2+0.5115
P-glycoprotein SubstrateNon-substrate0.8900
P-glycoprotein InhibitorNon-inhibitor0.9874
Non-inhibitor0.9945
Renal Organic Cation TransporterNon-inhibitor0.9513
Distribution
Subcellular localizationMitochondria0.7932
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8562
CYP450 2D6 SubstrateNon-substrate0.9022
CYP450 3A4 SubstrateNon-substrate0.8114
CYP450 1A2 InhibitorNon-inhibitor0.8806
CYP450 2C9 InhibitorNon-inhibitor0.9278
CYP450 2D6 InhibitorNon-inhibitor0.9526
CYP450 2C19 InhibitorNon-inhibitor0.9389
CYP450 3A4 InhibitorNon-inhibitor0.9823
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9764
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9509
Non-inhibitor0.9894
AMES ToxicityNon AMES toxic0.9308
CarcinogensCarcinogens 0.5057
Fish ToxicityHigh FHMT0.6893
Tetrahymena Pyriformis ToxicityLow TPT0.8974
Honey Bee ToxicityHigh HBT0.8325
BiodegradationReady biodegradable0.9704
Acute Oral ToxicityIII0.3687
Carcinogenicity (Three-class)Non-required0.6401

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3162LogS
Caco-2 Permeability1.1429LogPapp, cm/s
Rat Acute Toxicity1.7741LD50, mol/kg
Fish Toxicity1.4910pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0461pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link