Metabolite Verapamil metabolite PR-25
- Name
- Verapamil metabolite PR-25
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8XRR2EZX43
- CAS number
- Not Available
- Weight
- Average: 276.374
Monoisotopic: 276.183778022 - Chemical Formula
- C16H24N2O2
- InChI Key
- VNRFDZGJCSCHFU-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2O2/c1-12(2)16(11-17,8-5-9-18-3)13-6-7-14(19)15(10-13)20-4/h6-7,10,12,18-19H,5,8-9H2,1-4H3
- IUPAC Name
- 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile
- SMILES
- CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(O)C=C1
- Reactions
- Verapamil Verapamil metabolite D-617
- Verapamil metabolite D-617 Verapamil metabolite D-620
- Verapamil metabolite D-617 Verapamil metabolite PR-25
- Verapamil Verapamil metabolite D-617
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.69649 predictedDeepCCS 1.0 (2019) [M+H]+ 177.05449 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.14763 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8191884
- Predicted Properties
Property Value Source Water Solubility 0.0906 mg/mL ALOGPS logP 2.69 ALOGPS logP 1.94 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.83 Chemaxon pKa (Strongest Basic) 10.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.28 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 80.58 m3·mol-1 Chemaxon Polarizability 31.91 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