General Information of DFM (ID: F19953)
Name	Simethicone 125 mg tablet
Company	Infirst Healthcare
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
	E03JHL	DIG Info	Adipic acid	Acidulant ...
	E0UN4C	DIG Info	Carboxymethylcellulose sodium	Adsorbent ...
	E06RUT	DIG Info	D&C red no. 27	Colorant
	E0NN4I	DIG Info	Dextrin	Binding agent ...
	E0DW0Y	DIG Info	Isomalt	Binding agent ...
	E01UTP	DIG Info	Magnesium stearate	lubricant
	E0Q3PU	DIG Info	Saccharose	Binding agent ...
	E01UTV	DIG Info	Silicon dioxide	Anticaking agent ...
	E04KTP	DIG Info	Sucralose	Flavoring agent

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 (1) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Magnesium stearate
Biological Activity	Protein expression downregulation (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Carboxymethylcellulose sodium
Biological Activity	EC50 = 12.6 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
Experiment (3) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Silicon dioxide
Biological Activity	Protein expression downregulation (tested by experiment)					[1]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A4_HUMAN
DBT Name: Cytochrome P450 2C9 (CYP2C9)				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	Carboxymethylcellulose sodium
Biological Activity	EC50 = 113.2 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP2C9_HUMAN
DBT Name: Mephenytoin 4-hydroxylase (CYP2C19)				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	Carboxymethylcellulose sodium
Biological Activity	EC50 = 373.8 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP2CJ_HUMAN
DBT Name: Cytochrome P450 3A5 (CYP3A5)				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	Carboxymethylcellulose sodium
Biological Activity	EC50 = 83.7 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP3A5_HUMAN
Transferase (TFase)
DBT Name: Arginine methyltransferase 1 (PRMT1)				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	D&C red no. 27
Biological Activity	IC50 = 1400 nM (estimated based on the structural similarity with CHEMBL376503 )					[3]
Structural Similarity	Tanimoto coefficient = 0.781914894
Tested Species	Homo sapiens (Human)
UniProt ID	ANM1_HUMAN
Lyase/isomerase/ligase (L/I/G)
DBT Name: Carbonic anhydrase II (CA2)				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	Sucralose
Biological Activity	Ki = 300 nM (tested by experiment)					[4]
Tested Species	Homo sapiens (Human)
UniProt ID	CAH2_HUMAN
DBT Name: Carbonic anhydrase IX (CA9)				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	Sucralose
Biological Activity	Ki = 2200 nM (tested by experiment)					[4]
Tested Species	Homo sapiens (Human)
UniProt ID	CAH9_HUMAN
DBT Name: Cholesterol 25-hydroxylase (CYP1A2)				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	Carboxymethylcellulose sodium
Biological Activity	IC50 = 224.7 uM (tested by experiment)					[2]
Tested Species	Homo sapiens (Human)
UniProt ID	CP1A2_HUMAN
Potential-driven transporter (PDT)
DBT Name: Organic anion transporter 1 (OAT1)				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	Adipic acid
Biological Activity	Ki = 407.38 nM (tested by experiment)					[5]
Tested Species	Mus musculus (Mouse)
UniProt ID	S22A6_MOUSE
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	D&C red no. 27
Biological Activity	Inhibition ratio = 69 % (tested by experiment)					[6]
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	D&C red no. 27
Biological Activity	Ki = 1 uM (tested by experiment)					[6]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_HUMAN
Cell line (CELL)
DBT Name: Colon cancer Caco-2 cells (Caco-2)				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	Isomalt
Biological Activity	EC50 = 99390 nM (estimated based on the structural similarity with CHEMBL4539030 )					[7]
Structural Similarity	Tanimoto coefficient = 0.979166667
Tested Species	Homo sapiens (Human)
Cellosaurus ID	CVCL_0025
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Interacting DIG	Dextrin
Biological Activity	Inhibition ratio > 55 % (tested by experiment)					[8]
Tested Species	Homo sapiens (Human)

References
1	Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.
2	Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
3	Small molecule inhibitors of histone arginine methyltransferases: homology modeling, molecular docking, binding mode analysis, and biological evaluations. J Med Chem. 2007 Mar 22; 50(6):1241-53.
4	Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. ACS Med Chem Lett. 2018 May 10; 9(7):657-661.
5	Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members. J Biol Chem. 2007 Aug 17; 282(33):23841-53.
6	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.
7	Novel natural compounds from endophytic fungi with anticancer activity. Eur J Med Chem. 2018 Aug 5; 156:316-343.
8	Interactions between human multidrug resistance related protein (MRP2; ABCC2) and excipients commonly used in self-emulsifying drug delivery systems (SEDDS). Int J Pharm. 2013 Apr 15;447(1-2):192-8.

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