Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0K5HA)
DIG Name
Simethicone
Synonyms    Click to Show/Hide the Synonyms of This DIG
Simethicone; 8050-81-5; SIMETICONE; Phazyme; Antifoam A; DC antifoam A; Sentry Simethicone; Mylanta Gas Relief; Gas-X; Disflatyl; Mylicon Infant's Drops; Rioplus; Asidopan Plus; Wydrate Plus; Sab Simplex; Sentry Simethicone Emulsion; HSDB 3906; Simethicone [USAN:USP]; Silicone antifoam agent S 184; ANTIFOAM AF; Silicone antifoam emulsions SE 6 and SE 9; alpha-(Trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene)), mixture with silicon dioxide; dioxosilane;methoxy-dimethyl-trimethylsilyloxysilane; SCHEMBL339371; DB09512; FT-0674588; 24135-EP2305254A1; 24135-EP2314590A1; Q419415
DIG Function
Antifoaming agent; Diluent; Water-repelling agent
PubChem CID
6433516
Formula
C37H58Cl2N2O4Si3
Canonical SMILES
CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O
InChI
1S/C6H18O2Si2.O2Si/c1-7-10(5,6)8-9(2,3)4;1-3-2/h1-6H3;
InChIKey
AMTWCFIAVKBGOD-UHFFFAOYSA-N
   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=6433516"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 238.46 Topological Polar Surface Area 52.6
XlogP N.A. Complexity 125
Heavy Atom Count 13 Rotatable Bond Count 11
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 05 Endocrine/nutritional/metabolic disease Click to Show/Hide
Atorvastatin
 API Info
Hyperlipidaemia [ICD-11: 5C8Z]
 [1]
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Fluoxetine
 API Info
Major depressive disorder [ICD-11: 6A70]
 [2]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Penbutolol
 API Info
Essential hypertension [ICD-11: BA00]
 [3]
       ICD Disease Classification 12 Respiratory system disease Click to Show/Hide
Ceftibuten
 API Info
Bronchitis [ICD-11: CA20]
 [4]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Opioid receptor kappa (OPRK1) 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 = 155 nM (estimated based on the structural similarity with CHEMBL1707 ) [5]
                    Structural Similarity Tanimoto coefficient = 0.942028986
                    Tested Species Homo sapiens (Human)
                    UniProt ID OPRK_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 = 1.5 nM (estimated based on the structural similarity with CHEMBL1707 ) [5]
                    Structural Similarity Tanimoto coefficient = 0.942028986
                    Tested Species Homo sapiens (Human)
                    UniProt ID OPRM_HUMAN
References
1 FDA label for approved atorvastatin from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved fluoxetine from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved penbutolol from the official website of the U.S. Food and Drug Administration.
4 FDA label for approved ceftibuten from the official website of the U.S. Food and Drug Administration.
5 From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands. J Med Chem. 2001 Oct 11; 44(21):3378-90.

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