KEGG   DRUG: CetirizineHelp
Entry
D07662                      Drug                                   

Name
Cetirizine (INN);
Cetiderm (TN)
Formula
C21H25ClN2O3
Exact mass
388.1554
Mol weight
388.8878
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Transporter substrate
 DG01665  ABCB1(P-GP) substrate
 DG02854  SLC22A2 (OCT2) substrate
Transporter inhibitor
 DG02863  SLC22A2 (OCT2) inhibitor
Remark
Same as: C07778
ATC code: R06AE07
Chemical structure group: DG01107
Product (DG01107): D00664<JP/US>
Efficacy
Antiallergic, H1 receptor antagonist
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04750  Inflammatory mediator regulation of TRP channels
Metabolism
Transporter: ABCB1 [HSA:5243], SLC22A2 [HSA:6582]
Interaction
Transporter inhibition: SLC22A2 [HSA:6582]
Drug interaction
Structure map
map07212  Histamine H1 receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R06 ANTIHISTAMINES FOR SYSTEMIC USE
   R06A ANTIHISTAMINES FOR SYSTEMIC USE
    R06AE Piperazine derivatives
     R06AE07 Cetirizine
      D07662  Cetirizine (INN)
USP drug classification [BR:br08302]
 Respiratory Tract/Pulmonary Agents
  Antihistamines
   Cetirizine
    D07662  Cetirizine (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Cetirizine
    D07662  Cetirizine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D07662  Cetirizine (INN)
BRITE hierarchy
Other DBs
CAS: 83881-51-0
PubChem: 51091966
ChEBI: 3561
ChEMBL: CHEMBL1000
DrugBank: DB00341
LigandBox: D07662
NIKKAJI: J23.322F
LinkDB All DBs
KCF data Show

ATOM        27
            1   C8x C    19.9500  -20.4400
            2   C8y C    19.9500  -21.8400
            3   C8x C    21.2100  -22.5400
            4   C8x C    22.4000  -21.8400
            5   C8y C    22.4000  -20.4400
            6   C8x C    21.2100  -19.7400
            7   C8x C    24.8500  -21.8400
            8   C8y C    24.8500  -20.4400
            9   C1c C    23.5900  -19.7400
            10  C8x C    26.0400  -22.5400
            11  C8x C    27.2300  -21.8400
            12  C8x C    27.2300  -20.4400
            13  C8x C    26.0400  -19.7400
            14  N1y N    23.5900  -18.3400
            15  C1x C    24.8500  -17.6400
            16  C1x C    24.8500  -16.2400
            17  N1y N    23.5900  -15.4700
            18  C1x C    22.4000  -16.2400
            19  C1x C    22.4000  -17.6400
            20  X   Cl   18.7600  -22.5400
            21  C1b C    23.5900  -14.0700
            22  C1b C    24.8500  -13.3700
            23  O2a O    26.0400  -14.0700
            24  C1b C    27.2300  -13.4400
            25  C6a C    28.4200  -14.0700
            26  O6a O    29.6100  -13.4400
            27  O6a O    28.4200  -15.5400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2

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