Cobalt(Ii) Carbonate Hydroxide (2:3) (Predicted)

Basic Info

FADB-China IDP2359
Molecular NameCobalt(Ii) Carbonate Hydroxide (2:3)
Basis for prediction Saturated with sodium bicarbonate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4762
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.5714
2D StructureNo image
SMILESO=C([O-])[O-].[Co].[OH-]
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+0.9371
Human Intestinal AbsorptionHIA+0.7936
Caco-2 PermeabilityCaco2-0.5823
P-glycoprotein SubstrateNon-substrate0.8753
P-glycoprotein InhibitorNon-inhibitor0.9910
Non-inhibitor0.9925
Renal Organic Cation TransporterNon-inhibitor0.9574
Distribution
Subcellular localizationMitochondria0.7969
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8356
CYP450 2D6 SubstrateNon-substrate0.8960
CYP450 3A4 SubstrateNon-substrate0.7957
CYP450 1A2 InhibitorNon-inhibitor0.8950
CYP450 2C9 InhibitorNon-inhibitor0.9277
CYP450 2D6 InhibitorNon-inhibitor0.9383
CYP450 2C19 InhibitorNon-inhibitor0.9383
CYP450 3A4 InhibitorNon-inhibitor0.9593
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9615
Non-inhibitor0.9881
AMES ToxicityNon AMES toxic0.9375
CarcinogensNon-carcinogens0.5568
Fish ToxicityHigh FHMT0.6584
Tetrahymena Pyriformis ToxicityLow TPT0.8996
Honey Bee ToxicityHigh HBT0.7956
BiodegradationReady biodegradable0.9750
Acute Oral ToxicityIII0.4808
Carcinogenicity (Three-class)Non-required0.7062

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3748LogS
Caco-2 Permeability0.7336LogPapp, cm/s
Rat Acute Toxicity1.9729LD50, mol/kg
Fish Toxicity1.6596pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0636pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link