KEGG   DRUG: Ibuprofen sodium
Entry
D09760                      Drug                                   

Name
Ibuprofen sodium (USAN);
Ibuprofen sodium hydrate
Formula
C13H17O2. Na. 2H2O
Exact mass
264.1338
Mol weight
264.2932
Structure
Simcomp
Class
Anti-inflammatory
 DG01908  Anti-inflammatory drug, propionic acid derivatives
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01908  Anti-inflammatory drug, propionic acid derivatives
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
Remark
ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
Chemical structure group: DG00245
Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
Product (mixture): D11573<US>
Efficacy
Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
Comment
Propionic acid derivative
Treatment of pain, fever and rheumatic disorders
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Metabolism
Enzyme: CYP2C9 [HSA:1559]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01E OTHER CARDIAC PREPARATIONS
    C01EB Other cardiac preparations
     C01EB16 Ibuprofen
      D09760  Ibuprofen sodium (USAN)
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CC Antiinflammatory products for vaginal administration
     G02CC01 Ibuprofen
      D09760  Ibuprofen sodium (USAN)
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AE Propionic acid derivatives
     M01AE01 Ibuprofen
      D09760  Ibuprofen sodium (USAN)
  M02 TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
   M02A TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
    M02AA Antiinflammatory preparations, non-steroids for topical use
     M02AA13 Ibuprofen
      D09760  Ibuprofen sodium (USAN)
 R RESPIRATORY SYSTEM
  R02 THROAT PREPARATIONS
   R02A THROAT PREPARATIONS
    R02AX Other throat preparetions
     R02AX02 Ibuprofen
      D09760  Ibuprofen sodium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D09760  Ibuprofen sodium (USAN)
    PTGS2 (COX2)
     D09760  Ibuprofen sodium (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09760
Other DBs
CAS: 527688-20-6
PubChem: 124490500
ChEMBL: CHEMBL3989408
LigandBox: D09760
LinkDB
KCF data

ATOM        18
            1   O6a O    28.4900  -19.3900 #-
            2   C6a C    27.3000  -20.0900
            3   C1c C    26.1100  -19.3900
            4   O6a O    27.3000  -21.4900
            5   C8y C    24.9200  -20.0900
            6   C8x C    23.6600  -19.3900
            7   C8x C    22.4700  -20.0900
            8   C8y C    22.4700  -21.4900
            9   C8x C    23.6600  -22.1900
            10  C8x C    24.9200  -21.4900
            11  C1b C    21.2800  -22.1900
            12  C1c C    20.0200  -21.4900
            13  C1a C    18.8300  -22.1900
            14  C1a C    20.0200  -20.0900
            15  C1a C    26.1100  -17.9900
            16  Z   Na   30.8543  -18.2517 #+
            17  O0  O    32.1300  -20.5100
            18  O0  O    32.1300  -21.9800
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1

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