Cobalt(Ii) Carbonate Hydroxide (1:1) (Predicted)

Basic Info

FADB-China IDP2370
Molecular NameCobalt(Ii) Carbonate Hydroxide (1:1)
Basis for prediction Saturated with sodium bicarbonate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4348
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.4444
2D StructureNo image
SMILESO.O.O=C(O)O.[Co].[Co]
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+0.8705
Human Intestinal AbsorptionHIA+0.9313
Caco-2 PermeabilityCaco2-0.6958
P-glycoprotein SubstrateNon-substrate0.8147
P-glycoprotein InhibitorNon-inhibitor0.9876
Non-inhibitor0.9911
Renal Organic Cation TransporterNon-inhibitor0.9524
Distribution
Subcellular localizationMitochondria0.7888
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8130
CYP450 2D6 SubstrateNon-substrate0.9003
CYP450 3A4 SubstrateNon-substrate0.8052
CYP450 1A2 InhibitorNon-inhibitor0.9256
CYP450 2C9 InhibitorNon-inhibitor0.9084
CYP450 2D6 InhibitorNon-inhibitor0.9547
CYP450 2C19 InhibitorNon-inhibitor0.9406
CYP450 3A4 InhibitorNon-inhibitor0.9544
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9873
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9803
Non-inhibitor0.9844
AMES ToxicityNon AMES toxic0.9146
CarcinogensNon-carcinogens0.6069
Fish ToxicityHigh FHMT0.7981
Tetrahymena Pyriformis ToxicityLow TPT0.9255
Honey Bee ToxicityHigh HBT0.7643
BiodegradationReady biodegradable0.8393
Acute Oral ToxicityIII0.4559
Carcinogenicity (Three-class)Non-required0.7340

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3549LogS
Caco-2 Permeability0.2895LogPapp, cm/s
Rat Acute Toxicity1.8223LD50, mol/kg
Fish Toxicity2.0156pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0319pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 2B, T3DB, FRCD
PubChem LinkURL Link