4-Methylumbelliferyl-Alpha-D-Glucose (Predicted)

Basic Info

FADB-China IDP1939
Molecular Name4-Methylumbelliferyl-Alpha-D-Glucose
Basis for prediction Skimmin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7561
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8891
Similarity (based on MCS)0.9583
2D StructureNo image
SMILESCc1cc(=O)oc2cc(OC3OC(CO)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-0.7717
Human Intestinal AbsorptionHIA+0.7085
Caco-2 PermeabilityCaco2-0.8778
P-glycoprotein SubstrateSubstrate0.6683
P-glycoprotein InhibitorNon-inhibitor0.8573
Non-inhibitor0.9222
Renal Organic Cation TransporterNon-inhibitor0.8742
Distribution
Subcellular localizationMitochondria0.6483
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7694
CYP450 2D6 SubstrateNon-substrate0.8814
CYP450 3A4 SubstrateNon-substrate0.5563
CYP450 1A2 InhibitorNon-inhibitor0.9020
CYP450 2C9 InhibitorNon-inhibitor0.9552
CYP450 2D6 InhibitorNon-inhibitor0.9493
CYP450 2C19 InhibitorNon-inhibitor0.9427
CYP450 3A4 InhibitorNon-inhibitor0.9417
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8183
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9519
Non-inhibitor0.7705
AMES ToxicityAMES toxic0.9503
CarcinogensNon-carcinogens0.9620
Fish ToxicityHigh FHMT0.7815
Tetrahymena Pyriformis ToxicityHigh TPT0.9544
Honey Bee ToxicityHigh HBT0.6991
BiodegradationNot ready biodegradable0.6544
Acute Oral ToxicityIII0.6607
Carcinogenicity (Three-class)Non-required0.6495

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1319LogS
Caco-2 Permeability-0.6697LogPapp, cm/s
Rat Acute Toxicity2.1384LD50, mol/kg
Fish Toxicity1.0876pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0998pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link