Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E01YXN)
DIG Name
Phenoxyisopropanol
Synonyms    Click to Show/Hide the Synonyms of This DIG
1-Phenoxy-2-propanol; 1-Phenoxypropan-2-ol; 770-35-4; 2-Propanol, 1-phenoxy-; Phenoxyisopropanol; Propylene phenoxetol; 2-Phenoxy-1-methylethanol; 130879-97-9; 1-phenoxy-propan-2-ol; (S)-1-Phenoxy-2-Propanol; Phenyl-.beta.-hydroxypropyl ether; MFCD00016861; NCGC00164375-01; DSSTox_CID_7312; DSSTox_RID_78402; DSSTox_GSID_27312; Propylene phenoxytol; CAS-770-35-4; beta-Phenoxyisopropanol; EINECS 212-222-7; NSC 24015; racemic-1-Phenoxy-2-propanol; (+-)-1-Phenoxy-2-propanol; AI3-14682; HSDB 8185; Propylenephenoxythol; 3-phenoxy-2-propanol; PubChem15590; ACMC-209p7m; 2-hydroxy-3-phenoxypropane; EC 212-222-7; SCHEMBL50453; 1-Phenoxy-2-propanol, tech.; benzyl?piperazine-1-carboxylate; CHEMBL1327532; DTXSID9027312; 1-Phenoxy-2-propanol, >=93%; 1-PHENOXY-2-HYDROXYPROPANE; NSC24015; phenoxy-propan-2-ol (mixed isomer); Propylene Glycol 1-Monophenyl Ether; Tox21_112108; Tox21_201710; Tox21_303078; 1-Phenoxy-2-propanol, tech. 85%; ANW-36944; NSC-24015; AKOS000120974; AKOS017278201; Tox21_112108_1; CS-W001255; NCGC00164375-02; NCGC00164375-03; NCGC00256986-01; NCGC00259259-01; AS-57392; FT-0608212; P0118; ST50824348; 1-Phenoxy-2-propanol, technical, >=80% (GC); A806159; SR-01000944764; TRIMETHYLOLETHANETRI-(3-MERCAPTOPROPIONATE); SR-01000944764-1; 1-Phenoxy-2-propanol 100 microg/mL in Acetonitrile; Q20054546
DIG Function
Antimicrobial preservative
PubChem CID
92839
Formula
C9H12O2
Canonical SMILES
CC(COC1=CC=CC=C1)O
InChI
1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey
IBLKWZIFZMJLFL-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=92839"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 152.19 Topological Polar Surface Area 29.5
XlogP 1.7 Complexity 97.7
Heavy Atom Count 11 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 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
Ziprasidone
 API Info
Schizophrenia [ICD-11: 6A20]
 [1]
       ICD Disease Classification 08 Nervous system disease Click to Show/Hide
Valproic acid
 API Info
Epilepsy [ICD-11: 8A60]
 [2]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Diltiazem
 API Info
Essential hypertension [ICD-11: BA00]
 [3]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transmembrane channel/porin (TC/P)
            DBT Name: Sodium channel alpha Nav1.4 (SCN4A) 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 = 234422.88 nM (estimated based on the structural similarity with CHEMBL2021481 ) [4]
                    Structural Similarity Tanimoto coefficient = 1
                    Tested Species Homo sapiens (Human)
                    UniProt ID SCN4A_HUMAN
References
1 FDA label for approved ziprasidone from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved valproic acid from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved diltiazem from the official website of the U.S. Food and Drug Administration.
4 2D- and 3D-QSAR of tocainide and mexiletine analogues acting as Na(v)1.4 channel blockers. Eur J Med Chem. 2009 Apr; 44(4):1477-85.

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