Thiosulfate (Predicted)

Basic Info

FADB-China IDP0052
Molecular NameThiosulfate
Basis for prediction Sodium thiosulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8696
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESO=S([O-])([O-])=S
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+0.9583
Human Intestinal AbsorptionHIA+0.9508
Caco-2 PermeabilityCaco2-0.5937
P-glycoprotein SubstrateNon-substrate0.9226
P-glycoprotein InhibitorNon-inhibitor0.9252
Non-inhibitor0.9939
Renal Organic Cation TransporterNon-inhibitor0.9475
Distribution
Subcellular localizationMitochondria0.4205
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8324
CYP450 2D6 SubstrateNon-substrate0.8144
CYP450 3A4 SubstrateNon-substrate0.7200
CYP450 1A2 InhibitorNon-inhibitor0.7729
CYP450 2C9 InhibitorNon-inhibitor0.7482
CYP450 2D6 InhibitorNon-inhibitor0.9102
CYP450 2C19 InhibitorNon-inhibitor0.7343
CYP450 3A4 InhibitorNon-inhibitor0.9813
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9149
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8732
Non-inhibitor0.9429
AMES ToxicityNon AMES toxic0.6113
CarcinogensCarcinogens 0.8178
Fish ToxicityLow FHMT0.7262
Tetrahymena Pyriformis ToxicityLow TPT0.7778
Honey Bee ToxicityHigh HBT0.8610
BiodegradationReady biodegradable0.9667
Acute Oral ToxicityIII0.6471
Carcinogenicity (Three-class)Non-required0.6236

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9041LogS
Caco-2 Permeability0.6328LogPapp, cm/s
Rat Acute Toxicity2.5710LD50, mol/kg
Fish Toxicity2.0171pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1911pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link