Lanthanum carbonate octahydrate (Predicted)

Basic Info

FADB-China IDP2339
Molecular NameLanthanum carbonate octahydrate
Basis for prediction Saturated with sodium bicarbonate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.2857
2D StructureNo image
SMILESO.O.O.O.O.O.O.O.O=C([O-])[O-].[La]
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+0.8759
Human Intestinal AbsorptionHIA+0.6909
Caco-2 PermeabilityCaco2-0.6591
P-glycoprotein SubstrateNon-substrate0.8334
P-glycoprotein InhibitorNon-inhibitor0.9923
Non-inhibitor0.9900
Renal Organic Cation TransporterNon-inhibitor0.9596
Distribution
Subcellular localizationMitochondria0.7983
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8520
CYP450 2D6 SubstrateNon-substrate0.8959
CYP450 3A4 SubstrateNon-substrate0.7965
CYP450 1A2 InhibitorNon-inhibitor0.9092
CYP450 2C9 InhibitorNon-inhibitor0.9076
CYP450 2D6 InhibitorNon-inhibitor0.9462
CYP450 2C19 InhibitorNon-inhibitor0.9377
CYP450 3A4 InhibitorNon-inhibitor0.9607
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9871
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9678
Non-inhibitor0.9839
AMES ToxicityNon AMES toxic0.9365
CarcinogensNon-carcinogens0.5722
Fish ToxicityHigh FHMT0.6520
Tetrahymena Pyriformis ToxicityLow TPT0.9588
Honey Bee ToxicityHigh HBT0.7502
BiodegradationReady biodegradable0.9382
Acute Oral ToxicityIII0.5544
Carcinogenicity (Three-class)Non-required0.7104

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3313LogS
Caco-2 Permeability0.5524LogPapp, cm/s
Rat Acute Toxicity1.8580LD50, mol/kg
Fish Toxicity2.0012pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.2099pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link