Lead oxide sulfate (Pb5O4(SO4)) (Predicted)

Basic Info

FADB-China IDP0924
Molecular NameLead oxide sulfate (Pb5O4(SO4))
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3333
2D StructureNo image
SMILESO.O.O.O.O=S(=O)([O-])[O-].[Pb].[Pb].[Pb].[Pb].[Pb]
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+0.9312
Human Intestinal AbsorptionHIA-0.6825
Caco-2 PermeabilityCaco2-0.6544
P-glycoprotein SubstrateNon-substrate0.8777
P-glycoprotein InhibitorNon-inhibitor0.9450
Non-inhibitor0.9870
Renal Organic Cation TransporterNon-inhibitor0.9581
Distribution
Subcellular localizationMitochondria0.5495
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8713
CYP450 2D6 SubstrateNon-substrate0.8206
CYP450 3A4 SubstrateNon-substrate0.7189
CYP450 1A2 InhibitorNon-inhibitor0.8299
CYP450 2C9 InhibitorNon-inhibitor0.7930
CYP450 2D6 InhibitorNon-inhibitor0.9154
CYP450 2C19 InhibitorNon-inhibitor0.8183
CYP450 3A4 InhibitorNon-inhibitor0.9865
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9784
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8522
Non-inhibitor0.9262
AMES ToxicityNon AMES toxic0.7718
CarcinogensCarcinogens 0.8220
Fish ToxicityLow FHMT0.7382
Tetrahymena Pyriformis ToxicityLow TPT0.8466
Honey Bee ToxicityHigh HBT0.7245
BiodegradationReady biodegradable0.8064
Acute Oral ToxicityIII0.6693
Carcinogenicity (Three-class)Non-required0.6904

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6764LogS
Caco-2 Permeability-0.1048LogPapp, cm/s
Rat Acute Toxicity2.1174LD50, mol/kg
Fish Toxicity1.9510pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1396pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link