Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0X5RB)
DIG Name
Dimethylphenylcarbinol
Synonyms    Click to Show/Hide the Synonyms of This DIG
2-Phenyl-2-propanol; 2-Phenylpropan-2-ol; 617-94-7; Dimethylphenylcarbinol; 1-Hydroxycumene; Dimethylphenylmethanol; alpha,alpha-Dimethylbenzyl alcohol; alpha-Cumyl alcohol; Phenyldimethylcarbinol; 2-PHENYLISOPROPANOL; 2-Propanol, 2-phenyl-; 2-phenyl-propan-2-ol; Dimethyl phenyl carbinol; alpha,alpha-Dimethylbenzenemethanol; Benzenemethanol, .alpha.,.alpha.-dimethyl-; NSC 1261; UNII-JE030BGE05; MFCD00004456; NSC 212537; .alpha.-Cumyl alcohol; a,a-dimethylbenzyl alcohol; Benzyl alcohol, .alpha.,.alpha.-dimethyl-; JE030BGE05; .alpha.,.alpha.-Dimethylbenzyl alcohol; 2-Phenyl-2-propanol, 99%; Benzyl alcohol,.alpha.-dimethyl-; Benzenemethanol,.alpha.-dimethyl-; 2-phenylpropanol-2; HSDB 5718; EINECS 210-539-5; Benzenemethanol, alpha,alpha-dimethyl-; Benzyl alcohol, alpha,alpha-dimethyl-; BRN 1905012; AI3-05532; Dimethylbenzyl alcohol; dimethylphenyl carbinol; 2-Phenylisopropyl alcohol; 1-Methyl-1-phenylethanol; ACMC-1B5PA; DSSTox_CID_7247; 2-Hydroxy-2-phenylpropane; EC 210-539-5; DSSTox_RID_78368; DSSTox_GSID_27247; 4-06-00-03219 (Beilstein Handbook Reference); SCHEMBL164244; 2-Phenyl-2-propanol, 97%; CHEMBL3185495; DTXSID3027247; alpha,alpha-dimethylbenzyl aldohol; NSC1261; (1-hydroxy-1-methylethyl)benzene; CHEBI:131607; AMY25731; NSC-1261; STR08958; ZINC1591819; Tox21_200449; ANW-33947; NSC212537; AKOS009158102; LS11531; MCULE-1685813708; NE10320; NSC-212537; PS-4036; .alpha.,.alpha.-Dimethylbenzenemethanol; NCGC00248623-01; NCGC00258003-01; CAS-617-94-7; SY021550; FT-0613314; P0213; ST51037661; Z3076; W-105093; Q15726116
DIG Function
Flavoring agent
PubChem CID
12053
Formula
C9H12O
Canonical SMILES
CC(C)(C1=CC=CC=C1)O
InChI
1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKey
BDCFWIDZNLCTMF-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=12053"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 136.19 Topological Polar Surface Area 20.2
XlogP 1.8 Complexity 101
Heavy Atom Count 10 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Nortriptyline
 API Info
Major depressive disorder [ICD-11: 6A70]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Cell line (CELL)
            DBT Name: Immortalized NIH3T3 cells (NIH3T3) 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 = 3000 nM (estimated based on the structural similarity with CHEMBL332492 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.873563218
                    Tested Species Mus musculus (Mouse)
                    Cellosaurus ID CVCL_0594
References
1 FDA label for approved nortriptyline from the official website of the U.S. Food and Drug Administration.
2 Triaryl methane derivatives as antiproliferative agents. Bioorg Med Chem Lett. 2004 Jan 19; 14(2):347-50.

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