Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E01ZRI)
DIG Name
Ethyl butyrate
Synonyms    Click to Show/Hide the Synonyms of This DIG
ETHYL BUTYRATE; Ethyl butanoate; 105-54-4; Butyric acid ethyl ester; Butanoic acid, ethyl ester; Ethyl n-butyrate; Ethyl n-butanoate; Butyric ester; Butyric ether; Butyric acid, ethyl ester; Butanoic acid ethyl ester; UNII-UFD2LZ005D; n-Butyric acid ethyl ester; Ethyl 1-butyrate; NSC 8857; Ethyl ester of butanoic acid; MFCD00009394; Ethyl butyrate, 99%; UFD2LZ005D; CHEBI:88764; FEMA Number 2427; Ethyl butyrate (natural); FEMA No. 2427; CCRIS 6554; HSDB 406; EINECS 203-306-4; UN1180; BRN 0506331; AI3-18427; Butyric acid ethyl; Nat. Ethyl Butyrate; UN 1180; Ethyl Butyrate Natural; Butyric acid-ethyl ester; ACMC-2098gq; SCHEMBL6115; DSSTox_CID_20111; DSSTox_RID_79440; DSSTox_GSID_40111; 4-02-00-00787 (Beilstein Handbook Reference); WLN: 3VO2; CHEMBL44800; DTXSID6040111; FEMA 2427; NSC8857; ZINC404390; Ethyl butyrate, analytical standard; NSC-8857; Tox21_300065; 7520AF; ANW-15240; LMFA07010874; Ethyl butyrate, >=98%, FCC, FG; AKOS008948342; MCULE-9977024136; NE34239; NCGC00247893-01; NCGC00253968-01; CAS-105-54-4; B0759; Ethyl butyrate, natural, >=98%, FCC, FG; FT-0623347; Ethyl butyrate [UN1180] [Flammable liquid]; Q412270; J-001444; F0001-0107
DIG Function
Flavoring agent
PubChem CID
7762
Formula
C6H12O2
Canonical SMILES
CCCC(=O)OCC
InChI
1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
InChIKey
OBNCKNCVKJNDBV-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=7762"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 116.16 Topological Polar Surface Area 26.3
XlogP 1.3 Complexity 68.9
Heavy Atom Count 8 Rotatable Bond Count 4
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Mirtazapine
 API Info
Major depressive disorder [ICD-11: 6A70]
 [1]
       ICD Disease Classification 13 Digestive system disease Click to Show/Hide
Lansoprazole
 API Info
Duodenal ulcer [ICD-11: DA63]
 [2]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Free fatty acid receptor 3 (FFAR3) 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 EC50 = 10100 nM (estimated based on the structural similarity with CHEMBL62381 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.807692308
                    Tested Species Homo sapiens (Human)
                    UniProt ID FFAR3_HUMAN
      Hydrolase (HDase)
            DBT Name: Histone deacetylase (HDAC) 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 = 140000 nM (estimated based on the structural similarity with CHEMBL62381 ) [4]
                    Structural Similarity Tanimoto coefficient = 0.807692308
                    Tested Species Homo sapiens (Human)
                    UniProt ID HDAC1_HUMAN ; HDAC2_HUMAN ; HDAC3_HUMAN ; HDAC4_HUMAN ; HDAC5_HUMAN ; HDAC6_HUMAN ; HDAC7_HUMAN ; HDAC8_HUMAN ; HDAC9_HUMAN
References
1 FDA label for approved mirtazapine from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved lansoprazole from the official website of the U.S. Food and Drug Administration.
3 Design and Synthesis of 2-Alkylpyrimidine-4,6-diol and 6-Alkylpyridine-2,4-diol as Potent GPR84 Agonists. ACS Med Chem Lett. 2016 Mar 30; 7(6):579-83.
4 Histone deacetylase inhibitors. J Med Chem. 2003 Nov 20; 46(24):5097-116.

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