Metabisulfite (Predicted)

Basic Info

FADB-China IDP0013
Molecular NameMetabisulfite
Basis for prediction Sodium pyrosulfite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9091
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7778
2D StructureNo image
SMILESO=S([O-])S(=O)(=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+0.9623
Human Intestinal AbsorptionHIA+0.7159
Caco-2 PermeabilityCaco2-0.6276
P-glycoprotein SubstrateNon-substrate0.9043
P-glycoprotein InhibitorNon-inhibitor0.9006
Non-inhibitor0.9860
Renal Organic Cation TransporterNon-inhibitor0.9549
Distribution
Subcellular localizationMitochondria0.4783
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8506
CYP450 2D6 SubstrateNon-substrate0.8149
CYP450 3A4 SubstrateNon-substrate0.6946
CYP450 1A2 InhibitorNon-inhibitor0.7127
CYP450 2C9 InhibitorNon-inhibitor0.6684
CYP450 2D6 InhibitorNon-inhibitor0.9057
CYP450 2C19 InhibitorNon-inhibitor0.6794
CYP450 3A4 InhibitorNon-inhibitor0.9782
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9412
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9280
Non-inhibitor0.9362
AMES ToxicityAMES toxic0.5087
CarcinogensCarcinogens 0.7796
Fish ToxicityLow FHMT0.5324
Tetrahymena Pyriformis ToxicityLow TPT0.7816
Honey Bee ToxicityHigh HBT0.8007
BiodegradationReady biodegradable0.9812
Acute Oral ToxicityIII0.6143
Carcinogenicity (Three-class)Non-required0.6653

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9550LogS
Caco-2 Permeability0.1222LogPapp, cm/s
Rat Acute Toxicity2.3009LD50, mol/kg
Fish Toxicity1.5364pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0769pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link