Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E09KDO)
DIG Name
Dimethyl benzyl carbinyl acetate
Synonyms    Click to Show/Hide the Synonyms of This DIG
Dimethylbenzylcarbinyl acetate; 151-05-3; Dimethyl benzyl carbinyl acetate; Dmbca; 2-methyl-1-phenylpropan-2-yl acetate; 1,1-Dimethyl-2-phenylethyl acetate; Benzyldimethylcarbinol acetate; Benzyldimethylcarbinyl acetate; Dimethylbenzylcarbinol acetate; alpha,alpha-Dimethylphenethyl acetate; Benzyl dimethyl carbinyl acetate; 2-Benzyl-2-propyl acetate; Benzyldimethyl carbinyl acetate; Dimethylbenzyl carbinol acetate; NSC 46123; UNII-6Y9488RL8H; alpha,alpha-Dimethylbenzeneethyl acetate; (2-methyl-1-phenylpropan-2-yl) acetate; alpha,alpha-Dimethylphenethyl alcohol, acetate; Benzeneethanol, alpha,alpha-dimethyl-, acetate; Benzeneethanol, alpha,alpha-dimethyl-, 1-acetate; PHENETHYL ALCOHOL, alpha,alpha-DIMETHYL-, ACETATE; Acetic Acid 1,1-Dimethyl-2-phenylethyl Ester; 6Y9488RL8H; Benzeneethanol, .alpha.,.alpha.-dimethyl-, acetate; Benzeneethanol, .alpha.,.alpha.-dimethyl-, 1-acetate; 2-Methyl-1-phenyl-2-propanyl acetate; .alpha.,.alpha.-Dimethylphenethyl acetate; Acetic Acid alpha,alpha-Dimethylphenethyl Ester; Phenethyl alcohol, .alpha.,.alpha.-dimethyl-, acetate; Dimethylbenzylcarbinyl acetate;1,1-Dimethyl-2-phenylethyl acetate; FEMA No. 2392; EINECS 205-781-3; BRN 1941670; AI3-24339; .alpha., acetate; ACMC-209d5d; dimethylbenzylcarbinylacetate; DSSTox_CID_21877; DSSTox_RID_79862; DSSTox_GSID_41877; SCHEMBL111212; CHEMBL3561182; DTXSID3041877; FEMA 2392; FLUWAIIVLCVEKF-UHFFFAOYSA-; ZINC410076; NSC46123; Tox21_301781; 2-Methyl-1-phenyl-2-propyl acetate; ANW-21311; MFCD00026196; NSC-46123; STL563732; AKOS015913743; 1,1-Dimethyl-2-phenylethyl acetate #; MCULE-1757207282; WLN: 1VOX1 & 1 & 1R; NCGC00255449-01; AK306949; Benzeneethanol,.alpha.-dimethyl-, acetate; CAS-151-05-3; O307; (2-methyl-1-phenyl-propan-2-yl) acetate; A0674; FT-0691751; Phenethyl alcohol,.alpha.-dimethyl-, acetate; A23332; alpha, alpha-Dimethylphenethyl alcohol, acetate; .alpha.,.alpha.-Dimethylphenethyl alcohol, acetate; Q27265714; alpha,alpha-Dimethylphenethyl acetate, >=98%, FCC, FG; alpha,alpha-Dimethylphenethyl acetate, analytical standard; Acetic acid .alpha.,.alpha.-dimethyl-.beta.-phenylethyl ester
DIG Function
Adsorbent; Flavoring agent
PubChem CID
9024
Formula
C12H16O2
Canonical SMILES
CC(=O)OC(C)(C)CC1=CC=CC=C1
InChI
1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
FLUWAIIVLCVEKF-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=9024"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 192.25 Topological Polar Surface Area 26.3
XlogP 2.7 Complexity 191
Heavy Atom Count 14 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]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Nuclear receptor (NR)
            DBT Name: PPAR-alpha (PPARA) 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 = 13000 nM (estimated based on the structural similarity with CHEMBL1257776 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.850574713
                    Tested Species Mus musculus (Mouse)
                    UniProt ID PPARA_MOUSE
            DBT Name: PPAR-delta (PPARD) 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 = 16000 nM (estimated based on the structural similarity with CHEMBL1257776 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.850574713
                    Tested Species Mus musculus (Mouse)
                    UniProt ID PPARD_MOUSE
References
1 FDA label for approved mirtazapine from the official website of the U.S. Food and Drug Administration.
2 A stereo-controlled synthesis of 2,4-dimethyl-4-hydroxy-16-phenylhexadecanoic acid 1,4-lactone and its PPAR activities. Bioorg Med Chem Lett. 2010 Oct 15; 20(20):6017-9.

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