Yttrium barium copper oxide (Predicted)

Basic Info

FADB-China IDP0643
Molecular NameYttrium barium copper oxide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESO.[Ba].[Cu].[Y]
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+0.9624
Human Intestinal AbsorptionHIA+0.9436
Caco-2 PermeabilityCaco2+0.6505
P-glycoprotein SubstrateNon-substrate0.8690
P-glycoprotein InhibitorNon-inhibitor0.9785
Non-inhibitor0.9835
Renal Organic Cation TransporterNon-inhibitor0.9239
Distribution
Subcellular localizationLysosome0.4689
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8203
CYP450 2D6 SubstrateNon-substrate0.8890
CYP450 3A4 SubstrateNon-substrate0.8149
CYP450 1A2 InhibitorNon-inhibitor0.7991
CYP450 2C9 InhibitorNon-inhibitor0.9121
CYP450 2D6 InhibitorNon-inhibitor0.9416
CYP450 2C19 InhibitorNon-inhibitor0.9066
CYP450 3A4 InhibitorNon-inhibitor0.9734
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9461
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9380
Non-inhibitor0.9706
AMES ToxicityNon AMES toxic0.7897
CarcinogensCarcinogens 0.6445
Fish ToxicityLow FHMT0.8625
Tetrahymena Pyriformis ToxicityHigh TPT0.5378
Honey Bee ToxicityHigh HBT0.7814
BiodegradationReady biodegradable0.7239
Acute Oral ToxicityII0.4302
Carcinogenicity (Three-class)Non-required0.6219

ADMET -- Regression

Model Value Unit
Aqueous solubility0.0703LogS
Caco-2 Permeability1.3410LogPapp, cm/s
Rat Acute Toxicity2.2700LD50, mol/kg
Fish Toxicity1.8705pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7350pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link