Metasilicic Acid (Predicted)

Basic Info

FADB-China IDP1862
Molecular NameMetasilicic Acid
Basis for prediction Sodium silicate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3158
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESO=[Si](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+0.9045
Human Intestinal AbsorptionHIA+0.7927
Caco-2 PermeabilityCaco2-0.7089
P-glycoprotein SubstrateNon-substrate0.8617
P-glycoprotein InhibitorNon-inhibitor0.9733
Non-inhibitor0.9936
Renal Organic Cation TransporterNon-inhibitor0.9439
Distribution
Subcellular localizationMitochondria0.6958
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8115
CYP450 2D6 SubstrateNon-substrate0.8472
CYP450 3A4 SubstrateNon-substrate0.7773
CYP450 1A2 InhibitorNon-inhibitor0.9101
CYP450 2C9 InhibitorNon-inhibitor0.9031
CYP450 2D6 InhibitorNon-inhibitor0.9346
CYP450 2C19 InhibitorNon-inhibitor0.9187
CYP450 3A4 InhibitorNon-inhibitor0.9762
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9660
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8358
Non-inhibitor0.9621
AMES ToxicityNon AMES toxic0.8348
CarcinogensCarcinogens 0.6573
Fish ToxicityLow FHMT0.7539
Tetrahymena Pyriformis ToxicityLow TPT0.7035
Honey Bee ToxicityHigh HBT0.7409
BiodegradationNot ready biodegradable0.6937
Acute Oral ToxicityIII0.6566
Carcinogenicity (Three-class)Non-required0.5392

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.6748LogS
Caco-2 Permeability-0.0168LogPapp, cm/s
Rat Acute Toxicity1.7564LD50, mol/kg
Fish Toxicity2.1581pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8109pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link