Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0CU0W)
DIG Name
Monothioglycerol
Synonyms    Click to Show/Hide the Synonyms of This DIG
3-Mercapto-1,2-propanediol; Monothioglycerol; 1-Thioglycerol; 96-27-5; 3-Mercaptopropane-1,2-diol; THIOGLYCEROL; alpha-Thioglycerol; Thioglycerine; Thioglycerin; Thiovanol; 2,3-Dihydroxypropanethiol; Glycerol-1-thiol; 1-Mercaptoglycerol; 1-Monothioglycerol; Monothioglycerin; 3-Sulfanylpropane-1,2-diol; alpha-Thiolglycerol; 1-Mercapto-2,3-propanediol; alpha-Monothioglycerol; Glycerol, 1-thio-; 1-Thio-2,3-propanediol; 1,2-Propanediol, 3-mercapto-; USAF CB-37; USAF B-40; 3-Mercapto-1,2-propanediole; NSC 5370; .alpha.-Thioglycerol; .alpha.-Thiolglycerol; Monothioglycerol [NF]; .alpha.-Monothioglycerol; MFCD00004879; CHEBI:74537; Monothioglycerol (NF); NCGC00165973-01; DSSTox_CID_26512; DSSTox_RID_81681; DSSTox_GSID_46512; 3-Mercapto-1,2-propanediol, 90 wt% aqueous solution; CAS-96-27-5; 3-Mercapto-propane-1,2-diol; HSDB 2184; EINECS 202-495-0; BRN 1732046; AI3-25462; 1, 3-mercapto-; ACMC-209ukn; 3-Thiopropane-1,2-diol; WLN: SH1YQ1Q; SCHEMBL4462; 1-Thioglycerol, >=97%; 3-01-00-02339 (Beilstein Handbook Reference); 2,3-dihydroxy-1-propanethiol; 3-Sulfanyl-1,2-propanediol #; CHEMBL1398948; DTXSID5046512; NSC5370; 1-Thioglycerol, BioXtra, >=97%; NSC-5370; Tox21_112276; Tox21_202881; ANW-43893; 1-Thioglycerol, >=99.0% (GC); 3-$l^{1}-sulfanylpropane-1,2-diol; AKOS015856773; Tox21_112276_1; NE10365; NCGC00165973-02; NCGC00260427-01; LS-12963; 1-Thioglycerol, dist., >=98.0% (GC); FT-0615943; S0374; V0535; D05075; 124795-EP2295426A1; 124795-EP2295427A1; Q2745755; Z1939437499; 1-Thioglycerol, liquid, BioReagent, suitable for cell culture, >=97% (titration); 1-Thioglycerol, PharmaGrade, USP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
DIG Function
Antimicrobial preservative; Antioxidant
PubChem CID
7291
Formula
C3H8O2S
Canonical SMILES
C(C(CS)O)O
InChI
1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
InChIKey
PJUIMOJAAPLTRJ-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 108.16 Topological Polar Surface Area 41.5
XlogP -0.8 Complexity 32
Heavy Atom Count 6 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Nuclear receptor (NR)
            DBT Name: Pregnane X receptor (NR1I2) 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 = 5000 nM (estimated based on the structural similarity with CHEMBL1597 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.793103448
                    Tested Species Homo sapiens (Human)
                    UniProt ID NR1I2_HUMAN
References
1 Identification of clinically used drugs that activate pregnane X receptors. Drug Metab Dispos. 2011 Jan; 39(1):151-9.

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