Metabolite Mitoglitazone

Name
Mitoglitazone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 370.422
Monoisotopic: 370.098727764
Chemical Formula
C19H18N2O4S
InChI Key
IRNJSRAGRIZIHD-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
IUPAC Name
5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
SMILES
CCC1=CN=C(C=C1)C(=O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-4625eb0ce3a9ee3ff9fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-00fbcde26c7d378b6d9c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zna-0839000000-b95cd6ea01dfa14219fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-010v-6797000000-4fa465881a79f7535bfb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-1911000000-af0c78492ea7b6d5ace7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3922000000-b465e6caa2c2be36742e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-4625eb0ce3a9ee3ff9fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1029000000-be162c0ff0c558244dad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0619000000-f066475b4aef95d8e687
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00gm-7795000000-160628219092b0e6b6a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-1912000000-637c06878d1b55632d68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr7-5943000000-57e8d3c16019df880496
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.01555
predicted
DeepCCS 1.0 (2019)
[M-H]-183.01555
predicted
DeepCCS 1.0 (2019)
[M+H]+185.50423
predicted
DeepCCS 1.0 (2019)
[M+H]+185.50423
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.25063
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.25063
predicted
DeepCCS 1.0 (2019)
ChemSpider
8604670
BindingDB
228129
ChEBI
94409
ChEMBL
CHEMBL146624
Predicted Properties
PropertyValueSource
Water Solubility0.0139 mg/mLALOGPS
logP2.77ALOGPS
logP3.15Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.61Chemaxon
pKa (Strongest Basic)2.78Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area85.36 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity98.13 m3·mol-1Chemaxon
Polarizability38.31 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon