Sulfonate (Predicted)

Basic Info

FADB-China IDP1025
Molecular NameSulfonate
Basis for prediction Sodium sulfite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8421
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+0.9558
Human Intestinal AbsorptionHIA+0.9765
Caco-2 PermeabilityCaco2-0.5856
P-glycoprotein SubstrateNon-substrate0.9283
P-glycoprotein InhibitorNon-inhibitor0.9236
Non-inhibitor0.9952
Renal Organic Cation TransporterNon-inhibitor0.9437
Distribution
Subcellular localizationMitochondria0.4251
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8717
CYP450 2D6 SubstrateNon-substrate0.8244
CYP450 3A4 SubstrateNon-substrate0.7360
CYP450 1A2 InhibitorNon-inhibitor0.7844
CYP450 2C9 InhibitorNon-inhibitor0.7983
CYP450 2D6 InhibitorNon-inhibitor0.9110
CYP450 2C19 InhibitorNon-inhibitor0.7840
CYP450 3A4 InhibitorNon-inhibitor0.9844
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9316
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6434
Non-inhibitor0.9525
AMES ToxicityNon AMES toxic0.5982
CarcinogensCarcinogens 0.8189
Fish ToxicityLow FHMT0.7710
Tetrahymena Pyriformis ToxicityLow TPT0.7090
Honey Bee ToxicityHigh HBT0.8254
BiodegradationReady biodegradable0.9690
Acute Oral ToxicityIII0.4909
Carcinogenicity (Three-class)Non-required0.6057

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4868LogS
Caco-2 Permeability0.6792LogPapp, cm/s
Rat Acute Toxicity2.5082LD50, mol/kg
Fish Toxicity2.1358pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2916pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link