NameAcetaminophen glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 327.2867
Monoisotopic: 327.095416525
Chemical FormulaC14H17NO8
InChI KeyIPROLSVTVHAQLE-BYNIDDHOSA-N
InChI
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
Reactions
SubstrateEnzymesProduct
Acetaminophen
Acetaminophen glucuronideDetails
Predicted Properties
PropertyValueSource
Water Solubility27.7 mg/mLALOGPS
logP-0.68ALOGPS
logP-1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.55 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.91 m3·mol-1ChemAxon
Polarizability30.7 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon