Alvimopan dihydrateProduct ingredient for Alvimopan
- Name
- Alvimopan dihydrate
- Drug Entry
- Alvimopan
Alvimopan is a peripherally acting μ opioid antagonist. It is used to avoid postoperative ileus following small or large bowel resection and accelerates the gastrointestinal recovery period.
- Accession Number
- DBSALT001865
- Structure
Structure for Alvimopan dihydrate (DBSALT001865)
- Synonyms
- Alvimopan
- External IDs
- ADL 8-2698 / ADL-8-2698 / LY-246736 / LY246736
- UNII
- 677C126AET
- CAS Number
- 170098-38-1
- Weight
- Average: 460.571
Monoisotopic: 460.257336887 - Chemical Formula
- C25H36N2O6
- InChI Key
- USPVLEIQIUNQGE-DBFLIVQGSA-N
- InChI
- InChI=1S/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1
- IUPAC Name
- 2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid dihydrate
- SMILES
- O.O.C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1
- External Links
- ChemSpider
- 4589863
- Predicted Properties
Property Value Source Water Solubility 0.00834 mg/mL ALOGPS logP 3.25 ALOGPS logP 0.82 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.71 Chemaxon pKa (Strongest Basic) 10.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.87 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 120.56 m3·mol-1 Chemaxon Polarizability 46.77 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