Metabolite Mirabegron M5 metabolite
- Name
- Mirabegron M5 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 256.349
Monoisotopic: 256.157563272 - Chemical Formula
- C16H20N2O
- InChI Key
- TUAHDMSPHZSMQN-INIZCTEOSA-N
- InChI
- InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1
- IUPAC Name
- (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethan-1-ol
- SMILES
- NC1=CC=C(CCNC[C@H](O)C2=CC=CC=C2)C=C1
- Reactions
- Mirabegron Mirabegron M16 metabolite
- Mirabegron M16 metabolite Mirabegron M5 metabolite
- Mirabegron M16 metabolite Mirabegron M17 metabolite
- Mirabegron Mirabegron M16 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M-H]- 161.87755 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+H]+ 164.23555 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.32869 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0476 mg/mL ALOGPS logP 1.93 ALOGPS logP 2.09 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 14.12 Chemaxon pKa (Strongest Basic) 9.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 58.28 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.34 m3·mol-1 Chemaxon Polarizability 29.61 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon