Metabolite Vildagliptin M15.3 metabolite
- Name
- Vildagliptin M15.3 metabolite
- Description
- Not Available
- Structure
- Synonyms
- LBQ 770
- UNII
- 3JZB9AHA39
- CAS number
- Not Available
- Weight
- Average: 225.288
Monoisotopic: 225.136493476 - Chemical Formula
- C12H19NO3
- InChI Key
- FSZTVAMKEHAGGP-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H19NO3/c14-10(15)6-13-11-2-8-1-9(3-11)5-12(16,4-8)7-11/h8-9,13,16H,1-7H2,(H,14,15)
- IUPAC Name
- 2-[(3-hydroxyadamantan-1-yl)amino]acetic acid
- SMILES
- [H]C12CC3([H])CC(O)(C1)CC(C2)(C3)NCC(O)=O
- Reactions
- Vildagliptin Vildagliptin M15.3 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.52982 predictedDeepCCS 1.0 (2019) [M+H]+ 162.92538 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.8379 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 67161576
- Predicted Properties
Property Value Source Water Solubility 4.73 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.5 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.98 Chemaxon pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 58.03 m3·mol-1 Chemaxon Polarizability 23.94 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon