Manganese Heptaoxide (Predicted)

Basic Info

FADB-China IDP0470
Molecular NameManganese Heptaoxide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[Mn].[Mn].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
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+0.9354
Human Intestinal AbsorptionHIA+0.7258
Caco-2 PermeabilityCaco2+0.5655
P-glycoprotein SubstrateNon-substrate0.8706
P-glycoprotein InhibitorNon-inhibitor0.9838
Non-inhibitor0.9871
Renal Organic Cation TransporterNon-inhibitor0.9389
Distribution
Subcellular localizationMitochondria0.5268
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8543
CYP450 2D6 SubstrateNon-substrate0.8889
CYP450 3A4 SubstrateNon-substrate0.7916
CYP450 1A2 InhibitorNon-inhibitor0.8913
CYP450 2C9 InhibitorNon-inhibitor0.9239
CYP450 2D6 InhibitorNon-inhibitor0.9533
CYP450 2C19 InhibitorNon-inhibitor0.9355
CYP450 3A4 InhibitorNon-inhibitor0.9619
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9380
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9438
Non-inhibitor0.9849
AMES ToxicityNon AMES toxic0.8735
CarcinogensCarcinogens 0.5403
Fish ToxicityLow FHMT0.8522
Tetrahymena Pyriformis ToxicityLow TPT0.8767
Honey Bee ToxicityHigh HBT0.7842
BiodegradationReady biodegradable0.9430
Acute Oral ToxicityIII0.5882
Carcinogenicity (Three-class)Non-required0.6246

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4167LogS
Caco-2 Permeability0.9675LogPapp, cm/s
Rat Acute Toxicity1.9047LD50, mol/kg
Fish Toxicity1.2647pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0410pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link