Barium cadmium stearate (Predicted)

Basic Info

FADB-China IDP1699
Molecular NameBarium cadmium stearate
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.1745
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.0952
2D StructureNo image
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[BaH2].[CaH2]
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+0.8404
Human Intestinal AbsorptionHIA+0.8569
Caco-2 PermeabilityCaco2+0.5932
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.9609
Non-inhibitor0.6845
Renal Organic Cation TransporterNon-inhibitor0.9558
Distribution
Subcellular localizationMitochondria0.7605
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8389
CYP450 2D6 SubstrateNon-substrate0.8857
CYP450 3A4 SubstrateNon-substrate0.6058
CYP450 1A2 InhibitorNon-inhibitor0.6240
CYP450 2C9 InhibitorNon-inhibitor0.8956
CYP450 2D6 InhibitorNon-inhibitor0.9440
CYP450 2C19 InhibitorNon-inhibitor0.9369
CYP450 3A4 InhibitorNon-inhibitor0.8480
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9736
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9634
Non-inhibitor0.8786
AMES ToxicityNon AMES toxic0.9570
CarcinogensNon-carcinogens0.7224
Fish ToxicityHigh FHMT0.9673
Tetrahymena Pyriformis ToxicityHigh TPT0.9994
Honey Bee ToxicityHigh HBT0.6179
BiodegradationReady biodegradable0.6274
Acute Oral ToxicityIII0.7245
Carcinogenicity (Three-class)Non-required0.7733

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8359LogS
Caco-2 Permeability0.6119LogPapp, cm/s
Rat Acute Toxicity1.9995LD50, mol/kg
Fish Toxicity1.7350pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9202pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link