Metabolite Milnacipran carbamoyl O-glucuronide
- Name
- Milnacipran carbamoyl O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 466.487
Monoisotopic: 466.195130554 - Chemical Formula
- C22H30N2O9
- InChI Key
- CJQUAXXSVBPRHH-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)
- IUPAC Name
- 6-[({[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCN(CC)C(=O)C1(CC1CNC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1
- Reactions
- Milnacipran Milnacipran carbamic acid
- Milnacipran carbamic acid Milnacipran carbamoyl O-glucuronide
- Milnacipran Milnacipran carbamic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.56789 predictedDeepCCS 1.0 (2019) [M+H]+ 202.92592 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.89323 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.99 mg/mL ALOGPS logP -0.18 ALOGPS logP -0.23 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 165.86 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 112.41 m3·mol-1 Chemaxon Polarizability 47.26 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon