Metabolite 1-hydroxymidazolam-O-glucuronide

Name
1-hydroxymidazolam-O-glucuronide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 517.89
Monoisotopic: 517.1052059
Chemical Formula
C24H21ClFN3O7
InChI Key
ICIUMXQTLQXWGL-UHFFFAOYSA-N
InChI
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)
IUPAC Name
6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
OC1C(O)C(OCC2=NC=C3CN=C(C4=CC=CC=C4F)C4=C(C=CC(Cl)=C4)N23)OC(C1O)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0247486
ChemSpider
22378575
Predicted Properties
PropertyValueSource
Water Solubility0.192 mg/mLALOGPS
logP2.02ALOGPS
logP0.39Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.87Chemaxon
pKa (Strongest Basic)4.64Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area146.63 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity133.41 m3·mol-1Chemaxon
Polarizability49.78 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon