IMPPAT Phytochemical information: 
D-Glucuronic Acid
D-Glucuronic Acid
Summary

SMILES: OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
InChIKey: AEMOLEFTQBMNLQ-AQKNRBDQSA-N
DeepSMILES: OCO[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCOCC1
Scaffold Graph/Node level: C1CCOCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CC(=O)O; CO; COC(C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Monosaccharides
Synonymous chemical names:
d-glucuronic acid, d-glucuronic-acid, glucuronic acid
External chemical identifiers:
CID:94715; ChEMBL:CHEMBL496672; ChEBI:47952; SureChEMBL:SCHEMBL30411; MolPort-039-099-202
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
D-Glucuronic Acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 194.14
Log P RDKit -3.13
Topological polar surface area (Å2) RDKit 127.45
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.83
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.83
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
D-Glucuronic Acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2984
D-Glucuronic Acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.15
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
D-Glucuronic Acid
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000216075MIOX947
ENSP00000247138SLC35A2795
ENSP00000251566UGT2A3830
ENSP00000265403UGT2B10849
ENSP00000273359ABHD10900
ENSP00000302728GUSB930
ENSP00000303174UGT1A6929
ENSP00000304811UGT2B7920
ENSP00000304845UGT1A1932
ENSP00000305221UGT2B4930
ENSP00000312606AKR1A1916
ENSP00000320401UGT2B17860
ENSP00000341045UGT2B15893
ENSP00000343838UGT1A10897
ENSP00000346768UGT1A9932
ENSP00000362508UGT1A4883
ENSP00000362513UGT1A5897
ENSP00000362525UGT1A7894
ENSP00000362549UGT1A8884
ENSP00000369442KL909
ENSP00000387683UGT2B11842
ENSP00000387888UGT2A2849
ENSP00000418532UGT1A3897
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.