Metabolite (R)-MHD glucuronide metabolite

Name
(R)-MHD glucuronide metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 430.413
Monoisotopic: 430.137615676
Chemical Formula
C21H22N2O8
InChI Key
CMBFCYCIYDPVRG-OLWYBRRTSA-N
InChI
InChI=1S/C21H22N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14-,15+,16+,17-,18+,20?/m0/s1
IUPAC Name
(2R,3R,4R,5S)-6-{[(9S)-2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC(=O)N1C2=CC=CC=C2[C@H](CC2=C1C=CC=C2)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.37 mg/mLALOGPS
logP-0.18ALOGPS
logP0.28Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.28Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area162.78 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.57 m3·mol-1Chemaxon
Polarizability41.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon