Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0N2RU)
DIG Name
Thymol
Synonyms    Click to Show/Hide the Synonyms of This DIG
THYMOL; 89-83-8; 2-Isopropyl-5-methylphenol; 5-Methyl-2-isopropylphenol; Thyme camphor; 5-Methyl-2-(1-methylethyl)phenol; Thymic acid; 3-p-Cymenol; 6-Isopropyl-m-cresol; Phenol, 5-methyl-2-(1-methylethyl)-; 6-Isopropyl-3-methylphenol; Isopropyl cresol; m-Thymol; p-Cymen-3-ol; 3-Hydroxy-p-cymene; 5-methyl-2-(propan-2-yl)phenol; 5-Methyl-2-isopropyl-1-phenol; 3-Methyl-6-isopropylphenol; 1-Hydroxy-5-methyl-2-isopropylbenzene; p-Cymene, 3-hydroxy-; m-Cresol, 6-isopropyl-; IPMP; 6-Isopropyl-p-cresol; 2-isopropyl-5-methyl-phenol; 5-methyl-2-propan-2-ylphenol; Phenol, 2-isopropyl-5-methyl-; 1-Methyl-3-hydroxy-4-isopropylbenzene; 3-Hydroxy-1-methyl-4-isopropylbenzene; FEMA No. 3066; 2-Hydroxy-1-isopropyl-4-methylbenzene; NSC 11215; UNII-3J50XA376E; MFCD00002309; CHEMBL29411; CHEBI:27607; 3J50XA376E; NSC-11215; NSC-47821; NSC-49142; NCGC00159373-02; NCGC00159373-04; Thymol, 99%; Apiguard; Thymol (natural); DSSTox_CID_14972; DSSTox_RID_79231; DSSTox_GSID_34972; Cymophenol, alpha-; 5-methyl-2-(methylethyl)phenol; WLN: QR C1 FY1&1; Caswell No. 856A; FEMA Number 3066; CAS-89-83-8; CCRIS 7299; HSDB 866; Thymol [JAN:NF]; EINECS 201-944-8; EPA Pesticide Chemical Code 080402; Thymate; AI3-00708; Thymol, puriss.; Thymol & propolis; Thymol (TN); Thymol,(S); thymol crystal puriss; THYMOLUM; Thymol, FCC, FG; ACMC-20aj0l; Thymol (JP17/NF); EC 201-944-8; Thymol, analytical standard; Thymol, >=98.5%; SCHEMBL22165; MLS001074692; BIDD:ER0658; GTPL2499; DTXSID6034972; 5-methyl-2-propan-2-yl-phenol; 1e06; HMS2267P15; ZINC967597; HY-N6810; NSC11215; NSC47821; NSC49142; 5-methyl-2-(1-methylethyl)-phenol; Tox21_111613; Tox21_300358; ANW-75571; BBL011604; BDBM50240432; s5157; SBB060429; STK397445; Thymol, tested according to Ph.Eur.; AKOS000119786; Tox21_111613_1; CCG-266209; DB02513; KS-5170; LMPR0102090029; MB00129; MCULE-1453057719; NE10169; Thymol, SAJ first grade, >=98.0%; 1-methyl-3-hydroxy-4-isopropyl benzene; NCGC00159373-03; NCGC00159373-05; NCGC00254459-01; AK101910; S046; SMR000471893; DB-002030; CS-0008421; FT-0612711; M0410; ST50586034; C09908; D01039; Thymol, primary pharmaceutical reference standard; A845314; AE-562/43461428; Q408883; SR-01000763796; SR-01000763796-2; W-100357; Thymol, Standard for quantitative NMR, TraceCERT(R); Z57127464; BENZENE,2-HYDROXY,1-ISOPROPYL,4-METHYL THYMOL; F0001-2201; Thymol, European Pharmacopoeia (EP) Reference Standard; Thymol, United States Pharmacopeia (USP) Reference Standard; Thymol, meets analytical specification of Ph. Eur., BP, NF, 99-101%; Thymol, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Antioxidant; Flavoring agent; Penetration agent
PubChem CID
6989
Formula
C10H14O
Canonical SMILES
CC1=CC(=C(C=C1)C(C)C)O
InChI
1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChIKey
MGSRCZKZVOBKFT-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=6989"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 150.22 Topological Polar Surface Area 20.2
XlogP 3.3 Complexity 120
Heavy Atom Count 11 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Muscarinic receptor M1 (ACM1) 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 = 14 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
            DBT Name: Alpha-1A adrenoceptor (ADA1A) 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 = 26 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 > 3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Norepinephrine transporter (NET) 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 = 23 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A2_HUMAN
            DBT Name: Monoamine transporter VAT2 (VMAT2) 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 Ki = 25 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: Wasabi receptor (TRPA1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 6000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TRPA1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 125400 nM (tested by experiment) [2]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID TRPA1_RAT
            DBT Name: Transient receptor potential p8 (TRPM8) 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 = 52200 nM (tested by experiment) [2]
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID TRPM8_RAT
            DBT Name: Calcium channel alpha-1C (CAC1C) 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 = 158000 nM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAC1C_HUMAN
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Modulation of thermo-transient receptor potential (thermo-TRP) channels by thymol-based compounds. Bioorg Med Chem Lett. 2012 May 15; 22(10):3535-9.
3 IC50 data for the L-type calcium channel extracted from a set of literature articles.

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