Bisulfite (Predicted)

Basic Info

FADB-China IDP1030
Molecular NameBisulfite
Basis for prediction Sodium sulfite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5263
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+0.9458
Human Intestinal AbsorptionHIA+0.8035
Caco-2 PermeabilityCaco2-0.6067
P-glycoprotein SubstrateNon-substrate0.9319
P-glycoprotein InhibitorNon-inhibitor0.9430
Non-inhibitor0.9962
Renal Organic Cation TransporterNon-inhibitor0.9493
Distribution
Subcellular localizationMitochondria0.4585
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8467
CYP450 2D6 SubstrateNon-substrate0.8286
CYP450 3A4 SubstrateNon-substrate0.7454
CYP450 1A2 InhibitorNon-inhibitor0.8349
CYP450 2C9 InhibitorNon-inhibitor0.8466
CYP450 2D6 InhibitorNon-inhibitor0.9088
CYP450 2C19 InhibitorNon-inhibitor0.8268
CYP450 3A4 InhibitorNon-inhibitor0.9858
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9635
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6316
Non-inhibitor0.9369
AMES ToxicityNon AMES toxic0.8437
CarcinogensCarcinogens 0.8565
Fish ToxicityLow FHMT0.8265
Tetrahymena Pyriformis ToxicityLow TPT0.7593
Honey Bee ToxicityHigh HBT0.7906
BiodegradationReady biodegradable0.9082
Acute Oral ToxicityIII0.4968
Carcinogenicity (Three-class)Non-required0.6415

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4068LogS
Caco-2 Permeability0.4127LogPapp, cm/s
Rat Acute Toxicity2.4581LD50, mol/kg
Fish Toxicity2.2354pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4537pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link