Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0E7EH)
DIG Name
Beta-naphthol
Synonyms    Click to Show/Hide the Synonyms of This DIG
2-NAPHTHOL; naphthalen-2-ol; 135-19-3; 2-Naphthalenol; beta-naphthol; Betanaphthol; 2-Hydroxynaphthalene; Isonaphthol; Developer BN; Naphthol B; 2-Naphtol; Azogen developer A; beta-Naphtol; beta-Napthol; Developer A; Developer AMS; beta-Hydroxynaphthalene; 2-Naftolo; 2-Naftol; Developer sodium; C.I. Developer 5; beta-Naphthyl alcohol; beta-Monoxynaphthalene; beta-Naftol; beta-Naftolo; beta-Naphthyl hydroxide; NAPHTHOL, BETA; .beta.-Naphthol; C.I. Azoic Coupling Component 1; Antioxygene BN; UNII-P2Z71CIK5H; .beta.-Naftolo; .beta.-Naphtol; .beta.-Napthol; .beta.-Naftol; NSC 2044; C.I. 37500; MFCD00004067; 2-Naphthol, 98%; .beta.-Naphthyl alcohol; .beta.-Monoxynaphthalene; .beta.-Hydroxynaphthalene; .beta.-Naphthyl hydroxide; P2Z71CIK5H; CHEMBL14126; CHEBI:10432; 2-Naphthol, 99+%; DSSTox_CID_7061; DSSTox_RID_78296; DSSTox_GSID_27061; 2-Naftol [Dutch]; beta-Naftol [Dutch]; 2-Naphtol [French]; Caswell No. 590; 2-Naftolo [Italian]; beta-Naphtol [German]; beta-Naftolo [Italian]; 2-Napththol; CAS-135-19-3; Betanaphthol [NF]; HSDB 6812; EINECS 205-182-7; EPA Pesticide Chemical Code 010301; Hydronaphthol; AI3-00081; 2-napthol; napthalen-2-ol; 2-naphthylalcohol; naphth-2-ol; Naphthol AS-PTR; Naphthol, .beta.; 03V; EINECS 215-322-9; 2-hydroxy naphthalene; 2-Naphthol, Reagent; 2-Naphthol, Purified; BRN 1817321; 2-Naphthol, 99%; Naphth-2-ol, 10; beta.-hydroxynaphthalene; Microcidin (Salt/Mix); ACMC-1CUIO; 2-Naphthol, 98.5%; EC 205-182-7; SCHEMBL28781; WLN: L66J CQ; SGCUT00131; 2-Naphthol, LR, >=98%; DTXSID5027061; Naphthalen-2-ol (beta-Naphthol); NSC2044; 4b32; Sodium 2-naphthoxide (Salt/Mix); HMS3264N15; Pharmakon1600-01504501; ZINC967928; HY-Y0110; NSC-2044; to_000010; Tox21_201884; Tox21_303038; ANW-75298; BDBM50159250; NSC758883; s6035; SBB040896; STL281866; AKOS000119842; AM86551; CCG-213932; HR-0304; MCULE-2675031485; MP-2123; NSC-758883; 2-Naphthol, purum, >=98.0% (GC); NCGC00249132-01; NCGC00257077-01; NCGC00259433-01; AC-10464; AK109022; I980; 2-Naphthol, BioXtra, >=99.0% (GC); SBI-0207084.P001; 2-Naphthol, SAJ first grade, >=98.0%; CS-0008403; FT-0613121; N0027; ST50214496; 2-Naphthol, fluorescence indicator, >=99.0%; C11713; AB01314260_03; 3-ETHYL-5-METHYLISOXAZOLE-4-CARBOXYLICACID; 4-06-00-04208 (Beilstein Handbook Reference); A806896; AB-131/40299865; Q949232; SR-01000872753; Q-200736; SR-01000872753-1; BRD-K21164796-001-01-0; Z57127515; F0001-0455
DIG Function
Antimicrobial preservative
PubChem CID
8663
Formula
C10H8O
Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)O
InChI
1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
InChIKey
JWAZRIHNYRIHIV-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=8663"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 144.17 Topological Polar Surface Area 20.2
XlogP 2.7 Complexity 133
Heavy Atom Count 11 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Coumarin 7-hydroxylase (CYP2A6) 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 = 139958.73 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2A6_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Cholesterol 25-hydroxylase (CYP1A2) 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 = 17000 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP1A2_HUMAN
References
1 Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques. Eur J Med Chem. 2009 May; 44(5):1941-51.
2 Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J Med Chem. 2005 Jun 2; 48(11):3808-15.

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