Metabolite Gemfibrozil M2 Metabolite
- Name
- Gemfibrozil M2 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Q78ZH02Q2F
- CAS number
- Not Available
- Weight
- Average: 266.337
Monoisotopic: 266.151809188 - Chemical Formula
- C15H22O4
- InChI Key
- VJICDPYDJADQNH-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)
- IUPAC Name
- 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
- SMILES
- CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1O
- Reactions
- Gemfibrozil Gemfibrozil M2 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.3435602 predictedDarkChem Lite v0.1.0 [M-H]- 162.64517 predictedDeepCCS 1.0 (2019) [M+H]+ 170.4675602 predictedDarkChem Lite v0.1.0 [M+H]+ 165.00317 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.3062602 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.09633 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8621049
- Predicted Properties
Property Value Source Water Solubility 0.085 mg/mL ALOGPS logP 2.83 ALOGPS logP 4.09 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 4.25 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 73.8 m3·mol-1 Chemaxon Polarizability 29.79 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon