Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0X1KL)
DIG Name
Benzalkonium chloride
Synonyms    Click to Show/Hide the Synonyms of This DIG
SCHEMBL635115; Benzalkonium chloride 100 microg/mL in Acetonitrile
DIG Function
Antimicrobial preservative; Penetration agent; Solubilizing agent; Surfactant
PubChem CID
21988052
Formula
C13H22ClN
Canonical SMILES
CCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
InChI
1S/C13H22N.ClH/c1-4-5-11-14(2,3)12-13-9-7-6-8-10-13;/h6-10H,4-5,11-12H2,1-3H3;1H/q+1;/p-1
InChIKey
UMISEVUFAORUTM-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=21988052"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 227.77 Topological Polar Surface Area 0
XlogP N.A. Complexity 145
Heavy Atom Count 15 Rotatable Bond Count 5
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 11 Circulatory system disease Click to Show/Hide
Betaxolol
 API Info
Essential hypertension [ICD-11: BA00]
 [1]
Timolol
 API Info
Essential hypertension [ICD-11: BA00]
 [2]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Monoamine oxidase (MAO) 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 = 8200 nM (estimated based on the structural similarity with CHEMBL8695 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.97260274
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID AOFA_RAT ; AOFB_RAT
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLCO2B1 (OATPB) 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 Inhibition ratio = 77.4 % (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 62.1 uM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_HUMAN
References
1 FDA label for approved betaxolol from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved timolol from the official website of the U.S. Food and Drug Administration.
3 Synthesis and monoamine oxidase inhibitory activities of alpha-allenic amines in vivo and in vitro. Different activities of two enantiomeric allenes. J Med Chem. 1983 Jul; 26(7):1036-42.
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.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.