Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E03XRS)
DIG Name
Hexetidine
Synonyms    Click to Show/Hide the Synonyms of This DIG
hexetidine; 141-94-6; Oraldene; Hexoral; Glypesin; Sterisil; Hextril; Elsix; Collu hextril; Sterilate; Triocil; Triscol; Duranil Aerosol; Hexetidinum; Steri/Sol; 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine; NSC-17764; 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine; NSC 17764; UNII-852A84Y8LS; 5-Pyrimidinamine, 1,3-bis(2-ethylhexyl)hexahydro-5-methyl-; MLS002207232; 5-Amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine; Collu-Hextril; 852A84Y8LS; MFCD00010428; 1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine; Drossadin; Hexetidina; Oraseptic; Paradenyl; DSSTox_CID_25297; DSSTox_RID_80788; DSSTox_GSID_45297; Steri/Sol (VAN); Hexigel; Caswell No. 033BB; Hexetidinum [INN-Latin]; Hexetidina [INN-Spanish]; C21H45N3; Hexetidine [INN:BAN]; SR-01000872662; EINECS 205-513-5; Hexopyrimidine; Esetidina; Hexetidin; Hexocil; 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazaperhydroine-5-ylamine; AI3-15546; P 252; HSDB 7828; NCGC00016404-01; CAS-141-94-6; Hexetidine (INN); Prestwick_800; Hexetidine, mixture of stereoisomers; Spectrum_000236; 1,3-Bis(2-ethylhexyl)-5-amino-hexahydro-5-methylpyrimidin; Prestwick0_000551; Prestwick1_000551; Prestwick2_000551; Prestwick3_000551; Spectrum2_000953; Spectrum3_000271; Spectrum4_000395; Spectrum5_001435; SCHEMBL56672; BSPBio_000621; BSPBio_001742; KBioGR_000949; KBioSS_000716; DivK1c_000280; SPECTRUM1500633; SPBio_000946; SPBio_002542; BPBio1_000685; CHEMBL144673; DTXSID1045297; CHEBI:94339; HMS500N22; KBio1_000280; KBio2_000716; KBio2_003284; KBio2_005852; KBio3_001242; 1,3-Bis(2-ethylhexyl)hexahydro-5-methyl-5-pyrimidiamine; 5-Amino-1,3-bis(2-ethylhexyl)-5-methyl-hexhydropyrimidine; NINDS_000280; HMS1569P03; HMS1921M09; HMS2096P03; HMS3713P03; Pharmakon1600-01500633; HY-B0996; NSC17764; Pyrimidine, 5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl-; Tox21_110424; CCG-39752; NSC757394; s6408; SBB001384; AKOS000277944; AKOS024348907; Tox21_110424_1; CS-4490; DB08958; MCULE-8471986715; NSC-757394; IDI1_000280; NCGC00094819-01; NCGC00094819-02; NCGC00094819-03; NCGC00094819-04; NCGC00094819-07; AS-56257; Hexetidine 100 microg/mL in Acetonitrile; SMR000059080; Hexetidine, mixture of stereoisomers, 97%; SBI-0051566.P002; DB-042594; AB00052133; FT-0627047; ST50826237; X6883; D07068; AB00052133_06; 141H946; Pyrimidine,3-bis(2-ethylhexyl)hexahydro-5-methyl-; Q419749; SR-01000872662-1; SR-01000872662-2; 5-Pyrimidinamine,3-bis(2-ethylhexyl)hexahydro-5-methyl-; 5-pyrimidinamine,1,3-bis(2-ethylhexyl)hexahydro-5-methyl-; Hexetidine, European Pharmacopoeia (EP) Reference Standard; 1,3-Bis(2-ethylhexyl)-5-methylhexahydro-5-pyrimidinamine #; Pyrimidine, 5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl- (8CI); 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine, mix of diastereomers
DIG Function
Antimicrobial preservative
PubChem CID
3607
Formula
C21H45N3
Canonical SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
InChI
1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
InChIKey
DTOUUUZOYKYHEP-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=3607"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 339.6 Topological Polar Surface Area 32.5
XlogP 5.7 Complexity 292
Heavy Atom Count 24 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Other protein families (OPF)
            DBT Name: Guanine-binding G(i) alpha-1 (GNAI1) 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 = 17800 nM (estimated based on the structural similarity with CHEMBL541892 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.79245283
                    Tested Species Homo sapiens (Human)
                    UniProt ID GNAI1_HUMAN
            DBT Name: Guanine-binding G(i) alpha-3 (GNAI3) 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 = 23000 nM (estimated based on the structural similarity with CHEMBL541892 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.79245283
                    Tested Species Homo sapiens (Human)
                    UniProt ID GNAI3_HUMAN
            DBT Name: Guanine-binding G(o) alpha (GNAO1) 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 = 24300 nM (estimated based on the structural similarity with CHEMBL541892 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.79245283
                    Tested Species Homo sapiens (Human)
                    UniProt ID GNAO_HUMAN
References
1 Design, synthesis, and preliminary pharmacological evaluation of a set of small molecules that directly activate gi proteins. J Med Chem. 2005 Oct 6; 48(20):6491-503.

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