Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0ZJ1T)
DIG Name
Cetylpyridinium chloride
Synonyms    Click to Show/Hide the Synonyms of This DIG
cetylpyridinium chloride; 123-03-5; hexadecylpyridinium chloride; Pristacin; 1-Hexadecylpyridinium chloride; 1-hexadecylpyridin-1-ium chloride; Cepacol; Cetamium; Dobendan; Pyrisept; Tserigel; Aktivex; Biosept; Ceprim; Ceepryn chloride; Cepacol chloride; Quaternario CPC; Acetoquat CPC; Intexsan CPC; Swabettes Hoechst; Ammonyx CPC; N-Hexadecylpyridinium chloride; Cetyl pyridinium chloride; N-Cetylpyridinium chloride; 1-Cetylpyridinium chloride; Pyridinium, 1-hexadecyl-, chloride; hexadecyl pyridinium chloride; 1-Palmitylpyridinium chloride; Cetylpyridinii chloridum; Cloruro de cetilpiridinio; Chlorure de cetylpyridinium; UNII-6BR7T22E2S; CETYLPYRIDINIUM CHLORIDE ANHYDROUS; Cetylpyridinium (chloride); 6BR7T22E2S; CHEBI:32915; Medilave; Merocet; Pyridinium, 1-hexadecyl-, chloride (1:1); Ceeprin chloride; Cetylpyridini chloridum; Caswell No. 166A; HSDB 38; Cetilpiridinio cloruro [DCIT]; Cetilpiridinio cloruro; NSC-14864; EINECS 204-593-9; Cetylpyridinii chloridum [INN-Latin]; NSC 14864; EPA Pesticide Chemical Code 069160; C21H38ClN; Cloruro de cetilpiridinio [INN-Spanish]; Chlorure de cetylpyridinium [INN-French]; AI3-15070; Cetylpyridinium chloride [INN]; CETYL PYRIDINIUM CHLORINE; NB 002; Cetyl-pyridinium chloride; hexadecylpyridine, chloride; SCHEMBL4763; DSSTox_CID_21761; DSSTox_RID_79838; DSSTox_GSID_41761; ARONIS24387; CHEMBL34833; SPECTRUM1500169; 1-Hexadecyl-Pyridinium Chloride; DTXSID6041761; HMS501B08; HMS1920M13; HMS2091A20; HMS3652F05; Pharmakon1600-01500169; 1-hexadecylpyridine chloride hydrate; ACT02661; HY-B1464; NSC14864; Tox21_301296; 1-Cetylpyridinium chloride 1-hydrate; CCG-39719; MFCD00011731; NSC756673; s4172; SBB080799; AKOS005267197; KS-5309; MCULE-9273804888; NE10697; NSC-756673; WLN: T6KJ A16 & Q & G; NCGC00094618-01; NCGC00094618-02; NCGC00257543-01; AC-32490; AK307801; CAS-123-03-5; U303; DB-041704; CS-0013168; FT-0602586; SW222237-1; A16439; 97702-EP2277879A1; 97702-EP2295426A1; 97702-EP2295427A1; 97702-EP2305662A1; A832584; Q418318; SR-05000001582; SR-05000001582-1; W-105282
DIG Function
Antimicrobial preservative; Penetration agent; Solubilizing agent; Surfactant
PubChem CID
31239
Formula
C21H38ClN
Canonical SMILES
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]
InChI
1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChIKey
YMKDRGPMQRFJGP-UHFFFAOYSA-M
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=31239"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 340 Topological Polar Surface Area 3.9
XlogP N.A. Complexity 208
Heavy Atom Count 23 Rotatable Bond Count 15
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 15 Musculoskeletal/connective-tissue disease Click to Show/Hide
Auranofin
 API Info
Rheumatoid arthritis [ICD-11: FA20]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Adenosine receptor A3 (AA3R) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3.3 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID AA3R_HUMAN
            DBT Name: Muscarinic receptor M1 (ACM1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 18 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
            DBT Name: Muscarinic receptor M2 (ACM2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 0.8 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM2_HUMAN
            DBT Name: Opioid receptor mu (OPRM1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 5.1 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID OPRM_HUMAN
            DBT Name: Serotonin receptor 1A (5HT1A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 9.9 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT1A_HUMAN
            DBT Name: Alpha-1A adrenoceptor (ADA1A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 > 10 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 6.4 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
            DBT Name: Alpha-2A adrenoceptor (ADA2A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 6.1 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA2A_HUMAN
            DBT Name: Dopamine D1 receptor (DRD1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 4.8 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DRD1_HUMAN
            DBT Name: Dopamine D3 receptor (DRD3) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 0.55 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DRD3_HUMAN
            DBT Name: Histamine H3 receptor (HRH3) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 13 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID HRH3_HUMAN
            DBT Name: Thromboxane A2 receptor (TBXA2R) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 > 10 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3.4 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Prostaglandin G/H synthase 1 (COX-1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 7.5 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH1_HUMAN
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 2.5 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      Hydrolase (HDase)
            DBT Name: Acetylcholinesterase (ACHE) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 4.7 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACES_HUMAN
            DBT Name: Phosphodiesterase 4D (PDE4D) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 13 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Dopamine transporter (DAT) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 2.4 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A3_HUMAN
            DBT Name: Solute carrier SLC5A7 (CHT1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 32062.69 nM (tested by experiment) [3]
                    Tested Species Mus musculus (Mouse)
                    UniProt ID SC5A7_MOUSE
            DBT Name: Norepinephrine transporter (NET) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 2.3 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A2_HUMAN
            DBT Name: Serotonin transporter (SERT) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A4_HUMAN
            DBT Name: Solute carrier SLCO2B1 (OATPB) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Inhibition ratio = 47.5 % (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
            DBT Name: Monoamine transporter VAT2 (VMAT2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 0.73 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: Potassium channel Kv11.1 (KCNH2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1.3 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID KCNH2_HUMAN
            DBT Name: Sodium channel alpha Nav1.5 (SCN5A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 34 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SCN5A_HUMAN
      Nuclear receptor (NR)
            DBT Name: Estrogen receptor alpha (ESR1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 18 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
            DBT Name: Progesterone receptor (PGR) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 4.5 uM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PRGR_HUMAN
References
1 FDA label for approved auranofin from the official website of the U.S. Food and Drug Administration.
2 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
3 3-D-QSAR and docking studies on the neuronal choline transporter. Bioorg Med Chem Lett. 2010 Aug 15; 20(16):4870-7.
4 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.

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