Superoxide (Predicted)

Basic Info

FADB-China IDP1419
Molecular NameSuperoxide
Basis for prediction Hydrogen peroxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILES[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+0.9755
Human Intestinal AbsorptionHIA+0.8944
Caco-2 PermeabilityCaco2+0.6395
P-glycoprotein SubstrateNon-substrate0.9046
P-glycoprotein InhibitorNon-inhibitor0.9812
Non-inhibitor0.9940
Renal Organic Cation TransporterNon-inhibitor0.9350
Distribution
Subcellular localizationMitochondria0.4662
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8686
CYP450 2D6 SubstrateNon-substrate0.8956
CYP450 3A4 SubstrateNon-substrate0.7963
CYP450 1A2 InhibitorNon-inhibitor0.8520
CYP450 2C9 InhibitorNon-inhibitor0.9255
CYP450 2D6 InhibitorNon-inhibitor0.9383
CYP450 2C19 InhibitorNon-inhibitor0.9383
CYP450 3A4 InhibitorNon-inhibitor0.9832
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9383
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8889
Non-inhibitor0.9805
AMES ToxicityNon AMES toxic0.7618
CarcinogensCarcinogens 0.6910
Fish ToxicityLow FHMT0.9078
Tetrahymena Pyriformis ToxicityLow TPT0.8100
Honey Bee ToxicityHigh HBT0.7921
BiodegradationReady biodegradable0.9524
Acute Oral ToxicityII0.6609
Carcinogenicity (Three-class)Non-required0.5510

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1263LogS
Caco-2 Permeability1.4168LogPapp, cm/s
Rat Acute Toxicity2.1282LD50, mol/kg
Fish Toxicity1.9211pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1273pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link