2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

• ChemBase ID: 127423
• Molecular Formular: C19H33NO2
• Molecular Mass: 307.47082
• Monoisotopic Mass: 307.2511293
• SMILES: OCC(N)(CCc1ccc(cc1)CCCCCCCC)CO
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N
• InChI: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
• InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
• IUPAC Traditional name: fingolimod
• Synonyms: Fingolimod

Database IDs

• CAS Number: 162359-55-9
• PubChem SID: 162221744
• PubChem CID: 107970
• ATC CODE: L04AA27
• CHEMBL: 314854
• Chemspider ID: 97087
• Unique Ingredient Identifier: 3QN8BYN5QF
• Wikipedia Title: Fingolimod

CALCULATED PROPERTIES

• Acid pKa: 14.411364
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0859709
• LogD (pH = 7.4): 2.1161747
• Log P: 4.060978
• Molar Refractivity: 93.28 cm^3
• Polarizability: 36.89879 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only (US)
• Pregnancy Category: C (US)
• US Licence: Fingolimod