Manganese Carbonate (Predicted)

Basic Info

FADB-China IDP2367
Molecular NameManganese Carbonate
Basis for prediction Saturated with sodium bicarbonate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESO=C(O)O.[Mn]
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+0.8653
Human Intestinal AbsorptionHIA+0.9789
Caco-2 PermeabilityCaco2-0.6586
P-glycoprotein SubstrateNon-substrate0.8190
P-glycoprotein InhibitorNon-inhibitor0.9865
Non-inhibitor0.9915
Renal Organic Cation TransporterNon-inhibitor0.9496
Distribution
Subcellular localizationMitochondria0.7964
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8097
CYP450 2D6 SubstrateNon-substrate0.9056
CYP450 3A4 SubstrateNon-substrate0.8239
CYP450 1A2 InhibitorNon-inhibitor0.9351
CYP450 2C9 InhibitorNon-inhibitor0.9075
CYP450 2D6 InhibitorNon-inhibitor0.9578
CYP450 2C19 InhibitorNon-inhibitor0.9471
CYP450 3A4 InhibitorNon-inhibitor0.9724
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9871
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9794
Non-inhibitor0.9826
AMES ToxicityNon AMES toxic0.8907
CarcinogensNon-carcinogens0.5493
Fish ToxicityHigh FHMT0.7428
Tetrahymena Pyriformis ToxicityLow TPT0.9056
Honey Bee ToxicityHigh HBT0.7694
BiodegradationReady biodegradable0.7827
Acute Oral ToxicityIII0.3902
Carcinogenicity (Three-class)Non-required0.7092

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3133LogS
Caco-2 Permeability0.5718LogPapp, cm/s
Rat Acute Toxicity1.7829LD50, mol/kg
Fish Toxicity2.3911pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0005pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link