4-Methylumbelliferyl ß-D-Glucuronide (MUG) (Predicted)

Basic Info

FADB-China IDP1940
Molecular Name4-Methylumbelliferyl ß-D-Glucuronide (MUG)
Basis for prediction Skimmin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5904
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7979
Similarity (based on MCS)0.9200
2D StructureNo image
SMILESCc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12
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-0.6773
Human Intestinal AbsorptionHIA+0.6527
Caco-2 PermeabilityCaco2-0.6758
P-glycoprotein SubstrateSubstrate0.6495
P-glycoprotein InhibitorNon-inhibitor0.8662
Non-inhibitor0.8620
Renal Organic Cation TransporterNon-inhibitor0.9309
Distribution
Subcellular localizationMitochondria0.6325
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7804
CYP450 2D6 SubstrateNon-substrate0.9081
CYP450 3A4 SubstrateNon-substrate0.6450
CYP450 1A2 InhibitorNon-inhibitor0.7965
CYP450 2C9 InhibitorNon-inhibitor0.9452
CYP450 2D6 InhibitorNon-inhibitor0.9598
CYP450 2C19 InhibitorNon-inhibitor0.9325
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8767
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9589
Non-inhibitor0.8765
AMES ToxicityNon AMES toxic0.6536
CarcinogensNon-carcinogens0.9497
Fish ToxicityHigh FHMT0.9563
Tetrahymena Pyriformis ToxicityHigh TPT0.9824
Honey Bee ToxicityHigh HBT0.6787
BiodegradationNot ready biodegradable0.8770
Acute Oral ToxicityIII0.6807
Carcinogenicity (Three-class)Non-required0.5452

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1668LogS
Caco-2 Permeability-0.4695LogPapp, cm/s
Rat Acute Toxicity2.1808LD50, mol/kg
Fish Toxicity0.5941pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6541pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link