Emedastine difumarateProduct ingredient for Emedastine
- Name
- Emedastine difumarate
- Drug Entry
- Emedastine
Emedastine is an antihistamine used in eye drops to treat allergic conjunctivitis.
- Accession Number
- DBSALT002462
- Structure
Structure for Emedastine difumarate (DBSALT002462)
- Synonyms
- Emedastine fumarate
- External IDs
- AL-3432A / KB-2413 / LY-188695 / LY188695
- UNII
- 42MB94QOSM
- CAS Number
- 87233-62-3
- Weight
- Average: 534.566
Monoisotopic: 534.232578691 - Chemical Formula
- C25H34N4O9
- InChI Key
- FWLKKPKZQYVAFR-LVEZLNDCSA-N
- InChI
- InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
- IUPAC Name
- bis((2E)-but-2-enedioic acid); 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole
- SMILES
- [H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(=C(\[H])C(O)=O)C(O)=O.CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1
- External Links
- ChemSpider
- 4445628
- ChEMBL
- CHEMBL2103739
- Wikipedia
- Emedastine
- Predicted Properties
Property Value Source Water Solubility 1.44 mg/mL ALOGPS logP 2.91 ALOGPS logP 2.49 Chemaxon logS -2.3 ALOGPS pKa (Strongest Basic) 8.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 33.53 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 90.47 m3·mol-1 Chemaxon Polarizability 35.65 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon