General Information of DFM (ID: F20004)
Name	Simethicone 180 mg capsule
Company	GlaxoSmithKline
Active Pharmaceutical Ingredient (API)	Simethicone		API Info click to show the detail info of this API
	Irritable bowel syndrome		ICD-11: DD91	Approved
Drug Inactive Ingredient (DIGs)
	DIG ID	DIG Info	DIG Name	DIG Functional Class
	E06WYP	DIG Info	Glycerin	Antimicrobial preservative ...
	E04KSN	DIG Info	Hexahydric alcohol	Diluent ...
	E0Q6DQ	DIG Info	Mannitol	Diluent ...
	E0HR5F	DIG Info	Soybean lecithin	Other agent
	E0L0MR	DIG Info	Sunset yellow FCF	Colorant
	E05BSD	DIG Info	Titanium dioxide	Coating agent ...
	E0H2SC	DIG Info	Water	Solvent

Full List of Biological Targets of DIG (DBTs) Regulated by DIG(s) in This DFM
Oxidoreductase (ORase)
DBT Name: Albendazole monooxygenase (CYP3A4)				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
Interacting DIG	Soybean lecithin
Biological Activity	IC50 = 6.61 mg.mL-1 (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
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
Interacting DIG	Sunset yellow FCF
Biological Activity	Inhibition ratio = 54.5 % (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Sunset yellow FCF
Biological Activity	Ki = 68.4 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_HUMAN
Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Sunset yellow FCF
Biological Activity	Ki = 74 uM (tested by experiment)					[3]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_HUMAN
Transmembrane channel/porin (TC/P)
DBT Name: Glycine receptor alpha-1 (GLRA1)				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
Interacting DIG	Mannitol
Biological Activity	EC50 = 12589.25 nM (estimated based on the structural similarity with CHEMBL604608 )					[4]
Structural Similarity	Tanimoto coefficient = 0.804878049
Tested Species	Homo sapiens (Human)
UniProt ID	GLRA1_HUMAN
Other protein families (OPF)
DBT Name: Thrombopoietin receptor (MPL)				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
Interacting DIG	Sunset yellow FCF
Biological Activity	EC50 = 3000 nM (estimated based on the structural similarity with CHEMBL122867 )					[5]
Structural Similarity	Tanimoto coefficient = 0.93081761
Tested Species	Homo sapiens (Human)
UniProt ID	TPOR_HUMAN

References
1	Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
2	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.
3	The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
4	Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
5	Hydrazinonaphthalene and azonaphthalene thrombopoietin mimics are nonpeptidyl promoters of megakaryocytopoiesis. J Med Chem. 2001 Oct 25; 44(22):3730-45.

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