Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0Q7OI)
DIG Name
Entsufon
Synonyms    Click to Show/Hide the Synonyms of This DIG
ENTSUFON; UNII-4HI65O1DUA; 55837-16-6; 4HI65O1DUA; Sodium octoxynol-2 ethane sulfonate; 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid; Entsufon [INN]; CHEMBL2110927; DTXSID70204432; ZINC4213122; Q27259598
DIG Function
Surfactant
PubChem CID
18018
Formula
C20H34O6S
Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCS(=O)(=O)O
InChI
1S/C20H34O6S/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23/h6-9H,10-16H2,1-5H3,(H,21,22,23)
InChIKey
QKTHVODRSZLVBH-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=18018"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 402.5 Topological Polar Surface Area 90.4
XlogP 3.9 Complexity 496
Heavy Atom Count 27 Rotatable Bond Count 13
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Hydrolase (HDase)
            DBT Name: Oleamide hydrolase 1 (FAAH) 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 = 256 nM (estimated based on the structural similarity with CHEMBL3683959 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.867768595
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID FAAH1_RAT
References
1 US patent application no. 9102622B2, FATTY ACID AMIDE HYDROLASE INHIBITORS.

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