Metabolite (S)-MHD glucuronide metabolite

Name
(S)-MHD glucuronide metabolite
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 430.413
Monoisotopic: 430.137615676
Chemical Formula
C21H22N2O8
InChI Key
CMBFCYCIYDPVRG-WIGGRIIVSA-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?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-6-{[(9R)-2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC(=O)N1C2=CC=CC=C2C[[email protected]@H](OC2O[[email protected]]([[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)C(O)=O)C2=C1C=CC=C2
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
Polarizability42.01 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon