Metabolite Pioglitazone metabolite M-III

Name
Pioglitazone metabolite M-III
Description
Not Available
Structure
Synonyms
Not Available
UNII
S7979UT55L
CAS number
Not Available
Weight
Average: 370.422
Monoisotopic: 370.098727764
Chemical Formula
C19H18N2O4S
InChI Key
JMLKLMFMQRAJNI-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
IUPAC Name
5-({4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
SMILES
CC(=O)C1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0209000000-e090427c86960b6d4a00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1039000000-9c2928c63de6d8ca07d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0928000000-a225c8c627e2005f2c98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mp-9457000000-7cab11b6c7e795a76a1a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0923000000-b35edddfdc3d2bcea1d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-8921000000-7047fc8011d227eabf7b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.6088416
predicted
DarkChem Lite v0.1.0
[M-H]-183.49037
predicted
DeepCCS 1.0 (2019)
[M+H]+195.7335416
predicted
DarkChem Lite v0.1.0
[M+H]+185.99162
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.8124416
predicted
DarkChem Lite v0.1.0
[M+Na]+194.22182
predicted
DeepCCS 1.0 (2019)
ChemSpider
4372749
ChEMBL
CHEMBL1268
Predicted Properties
PropertyValueSource
Water Solubility0.014 mg/mLALOGPS
logP2.37ALOGPS
logP2.17Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.61Chemaxon
pKa (Strongest Basic)4.02Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area85.36 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity98.15 m3·mol-1Chemaxon
Polarizability38.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon