Metabolite Diphenhydramine N-glucuronide

Name
Diphenhydramine N-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 432.4868
Monoisotopic: 432.202227319
Chemical Formula
C23H30NO7
InChI Key
OAIGZXXQYIJBLR-VAUIJEFBSA-O
InChI
InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1/t17-,18-,19+,21-,22?/m0/s1
IUPAC Name
(3R,4S,5S,6S)-6-carboxy-N-[2-(diphenylmethoxy)ethyl]-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium
SMILES
C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Human Metabolome Database
HMDB0060897
ChemSpider
35031959
Predicted Properties
PropertyValueSource
Water Solubility0.0593 mg/mLALOGPS
logP1.47ALOGPS
logP-2.6Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.3Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.45 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity123.37 m3·mol-1Chemaxon
Polarizability45.04 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon