Carbonic acid (Predicted)

Basic Info

FADB-China IDP2349
Molecular NameCarbonic acid
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+0.8696
Human Intestinal AbsorptionHIA+0.9789
Caco-2 PermeabilityCaco2-0.6686
P-glycoprotein SubstrateNon-substrate0.8196
P-glycoprotein InhibitorNon-inhibitor0.9880
Non-inhibitor0.9917
Renal Organic Cation TransporterNon-inhibitor0.9500
Distribution
Subcellular localizationMitochondria0.8053
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8097
CYP450 2D6 SubstrateNon-substrate0.9152
CYP450 3A4 SubstrateNon-substrate0.8313
CYP450 1A2 InhibitorNon-inhibitor0.9490
CYP450 2C9 InhibitorNon-inhibitor0.9242
CYP450 2D6 InhibitorNon-inhibitor0.9650
CYP450 2C19 InhibitorNon-inhibitor0.9621
CYP450 3A4 InhibitorNon-inhibitor0.9751
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9885
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9794
Non-inhibitor0.9841
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5447
Fish ToxicityHigh FHMT0.7424
Tetrahymena Pyriformis ToxicityLow TPT0.9191
Honey Bee ToxicityHigh HBT0.7771
BiodegradationReady biodegradable0.7842
Acute Oral ToxicityIII0.3708
Carcinogenicity (Three-class)Non-required0.7131

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1171LogS
Caco-2 Permeability0.5748LogPapp, cm/s
Rat Acute Toxicity1.6692LD50, mol/kg
Fish Toxicity2.4609pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1030pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link