Sulfurous Acid (Predicted)

Basic Info

FADB-China IDP1029
Molecular NameSulfurous Acid
Basis for prediction Sodium sulfite
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=S(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+0.9080
Human Intestinal AbsorptionHIA+0.9333
Caco-2 PermeabilityCaco2-0.6448
P-glycoprotein SubstrateNon-substrate0.8964
P-glycoprotein InhibitorNon-inhibitor0.9323
Non-inhibitor0.9954
Renal Organic Cation TransporterNon-inhibitor0.9442
Distribution
Subcellular localizationMitochondria0.4648
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8246
CYP450 2D6 SubstrateNon-substrate0.8284
CYP450 3A4 SubstrateNon-substrate0.7604
CYP450 1A2 InhibitorNon-inhibitor0.8662
CYP450 2C9 InhibitorNon-inhibitor0.8555
CYP450 2D6 InhibitorNon-inhibitor0.9145
CYP450 2C19 InhibitorNon-inhibitor0.8640
CYP450 3A4 InhibitorNon-inhibitor0.9886
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9650
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7724
Non-inhibitor0.9337
AMES ToxicityNon AMES toxic0.8646
CarcinogensCarcinogens 0.8323
Fish ToxicityLow FHMT0.7029
Tetrahymena Pyriformis ToxicityLow TPT0.7580
Honey Bee ToxicityHigh HBT0.7693
BiodegradationReady biodegradable0.5873
Acute Oral ToxicityIII0.6748
Carcinogenicity (Three-class)Non-required0.6637

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3496LogS
Caco-2 Permeability0.0372LogPapp, cm/s
Rat Acute Toxicity2.1499LD50, mol/kg
Fish Toxicity2.3292pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4173pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link