Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0ZB1O)
DIG Name
Propylene glycol 1-(2-methylbutyrate)
Synonyms    Click to Show/Hide the Synonyms of This DIG
2-Hydroxypropyl 2-methylbutanoate; Propylene glycol 1-(2-methylbutyrate); UNII-9Q5W5G6461; 9Q5W5G6461; 923593-56-0; 1-Propylene glycol 2'-methylbutyrate; FEMA No. 4467, 2-hydroxypropyl-; 1-Propylene glycol 2'-methylbutanoate; (+-)-2-Hydroxypropyl 2-methylbutanoate; 2-Hydroxypropyl 2-methylbutanoate, (+-)-; Butanoic acid, 2-methyl-, 2-hydroxypropyl ester; SCHEMBL149643; DTXSID40919223; Q27272886; UNII-QH216IX8SV component LXVGEWFESLNWRV-UHFFFAOYSA-N
DIG Function
Other agent
PubChem CID
23497922
Formula
C8H16O3
Canonical SMILES
CCC(C)C(=O)OCC(C)O
InChI
1S/C8H16O3/c1-4-6(2)8(10)11-5-7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKey
LXVGEWFESLNWRV-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=23497922"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 160.21 Topological Polar Surface Area 46.5
XlogP 1.3 Complexity 123
Heavy Atom Count 11 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Duloxetine
 API Info
Major depressive disorder [ICD-11: 6A70]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transferase (TFase)
            DBT Name: Protein kinase C alpha (PKC-A) 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 = 28.6 nM (estimated based on the structural similarity with CHEMBL289230 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.78
                    Tested Species Bos taurus (Bovine)
                    UniProt ID KPCA_BOVIN
References
1 FDA label for approved duloxetine from the official website of the U.S. Food and Drug Administration.
2 An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P). J Med Chem. 2001 Jun 7; 44(12):1892-904.

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