Zinc superoxide (Predicted)

Basic Info

FADB-China IDP1420
Molecular NameZinc superoxide
Basis for prediction Hydrogen peroxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESOO.[Zn]
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+0.9384
Human Intestinal AbsorptionHIA+0.8859
Caco-2 PermeabilityCaco2-0.5231
P-glycoprotein SubstrateNon-substrate0.8815
P-glycoprotein InhibitorNon-inhibitor0.9756
Non-inhibitor0.9941
Renal Organic Cation TransporterNon-inhibitor0.9367
Distribution
Subcellular localizationMitochondria0.4999
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8582
CYP450 2D6 SubstrateNon-substrate0.8857
CYP450 3A4 SubstrateNon-substrate0.7957
CYP450 1A2 InhibitorNon-inhibitor0.8470
CYP450 2C9 InhibitorNon-inhibitor0.8644
CYP450 2D6 InhibitorNon-inhibitor0.9085
CYP450 2C19 InhibitorNon-inhibitor0.8929
CYP450 3A4 InhibitorNon-inhibitor0.9219
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9156
Non-inhibitor0.9675
AMES ToxicityAMES toxic0.8837
CarcinogensCarcinogens 0.7711
Fish ToxicityLow FHMT0.9387
Tetrahymena Pyriformis ToxicityLow TPT0.7487
Honey Bee ToxicityHigh HBT0.7089
BiodegradationNot ready biodegradable0.6341
Acute Oral ToxicityII0.7103
Carcinogenicity (Three-class)Non-required0.6243

ADMET -- Regression

Model Value Unit
Aqueous solubility0.0881LogS
Caco-2 Permeability0.8958LogPapp, cm/s
Rat Acute Toxicity2.0086LD50, mol/kg
Fish Toxicity2.3603pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0579pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link