Metabolite Methylhydroxygliclazide

Name
Methylhydroxygliclazide
Description
Not Available
Structure
Synonyms
Not Available
UNII
22WWT9N6C3
CAS number
Not Available
Weight
Average: 339.41
Monoisotopic: 339.125277342
Chemical Formula
C15H21N3O4S
InChI Key
IHCHVBQHVIUSTM-BETUJISGSA-N
InChI
InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+
IUPAC Name
N'-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-N-[4-(hydroxymethyl)benzenesulfonyl]carbamimidic acid
SMILES
[H][C@@]12CCC[C@]1([H])CN(C2)N=C(O)NS(=O)(=O)C1=CC=C(CO)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0905000000-6a97a62ba7772582e206
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0429000000-e11daacaa876695d8845
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1920000000-2a3991e2c4e744c9c2b0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05bf-0905000000-266d8466055cc26c4f90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-9701000000-ca7b5df1f342be53faef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3901000000-87f98a1bcc91b0bfd177
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.27899
predicted
DeepCCS 1.0 (2019)
[M+H]+180.637
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.10976
predicted
DeepCCS 1.0 (2019)
ChemSpider
24699268
ChEMBL
CHEMBL478125
ZINC
ZINC000003651513
Predicted Properties
PropertyValueSource
Water Solubility0.517 mg/mLALOGPS
logP0.57ALOGPS
logP1.27Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.31Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.23 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.17 m3·mol-1Chemaxon
Polarizability34.75 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon