Uranium peroxide (Predicted)

Basic Info

FADB-China IDP1426
Molecular NameUranium peroxide
Basis for prediction Hydrogen peroxide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4000
2D StructureNo image
SMILESO.O.OO.[U]
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+0.8958
Human Intestinal AbsorptionHIA+0.7071
Caco-2 PermeabilityCaco2-0.6143
P-glycoprotein SubstrateNon-substrate0.8552
P-glycoprotein InhibitorNon-inhibitor0.9794
Non-inhibitor0.9954
Renal Organic Cation TransporterNon-inhibitor0.9455
Distribution
Subcellular localizationMitochondria0.5815
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8618
CYP450 2D6 SubstrateNon-substrate0.8800
CYP450 3A4 SubstrateNon-substrate0.7789
CYP450 1A2 InhibitorNon-inhibitor0.8910
CYP450 2C9 InhibitorNon-inhibitor0.8918
CYP450 2D6 InhibitorNon-inhibitor0.9309
CYP450 2C19 InhibitorNon-inhibitor0.9166
CYP450 3A4 InhibitorNon-inhibitor0.9288
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9556
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9420
Non-inhibitor0.9731
AMES ToxicityAMES toxic0.6698
CarcinogensCarcinogens 0.6966
Fish ToxicityLow FHMT0.9001
Tetrahymena Pyriformis ToxicityLow TPT0.8980
Honey Bee ToxicityHigh HBT0.7092
BiodegradationNot ready biodegradable0.6403
Acute Oral ToxicityIII0.5037
Carcinogenicity (Three-class)Non-required0.6547

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2405LogS
Caco-2 Permeability0.3588LogPapp, cm/s
Rat Acute Toxicity1.7722LD50, mol/kg
Fish Toxicity1.9247pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0699pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link