Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E06NOK)
DIG Name
Pigment orange 2
Synonyms    Click to Show/Hide the Synonyms of This DIG
Pigment orange 2; C.I. Pigment Orange 2; Kromon Azo Orange; Orthonitraniline Orange; Federal Orange 1002; Permanent Orange O Toner; Ozark Orange X-1481; 6410-09-9; UNII-BRR29BS79N; BRR29BS79N; 2-Naphthalenol, 1-[(2-nitrophenyl)azo]-; Orthotone Orange Toner RA-5630; 1-(2-Nitrophenylazo)-2-naphthol; 1-[(2-nitrophenyl)diazenyl]naphthalen-2-ol; C.I. 12060; 1-((o-Nitrophenyl)azo)-2-naphthol; 1-[(o-Nitrophenyl)azo]-2-naphthol; 2-Naphthol, 1-((o-nitrophenyl)azo)-; 2-Naphthol, 1-[(o-nitrophenyl)azo]-; 2-Naphthalenol, 1-((2-nitrophenyl)azo)-; 2-Naphthalenol, 1-(2-(2-nitrophenyl)diazenyl)-; 2-Naphthalenol, 1-[2-(2-nitrophenyl)diazenyl]-; 1-(2-Nitro-phenylazo)-naphthalen-2-ol; NCIOpen2_003064; 1-[(2-nitrophenyl)hydrazinylidene]naphthalen-2-one; SCHEMBL306192; SCHEMBL306193; DTXSID6064327; SCHEMBL10824218; (1Z)-1-[(2-nitrophenyl)hydrazinylidene]naphthalen-2-one; C.I. Pigment Orange 2 (8CI); NSC65821; EINECS 229-092-2; NSC 65821; NSC-65821; ZINC17324444; ZINC95918530; 1-((2-Nitrophenyl)azo)-2-naphthol; AKOS000629762; ZINC254824542; MCULE-8477509367; o-(2-hydroxy-1-naphthylazo)nitrobenzene; C.I.12060; ST50221282; 1-[(E)-(2-Nitrophenyl)azo]naphthalene-2-ol; J3.602.609J; J3.646.795I; 1-[(2-nitrophenyl)hydrazono]-1H-naphthalen-2-one; 1-[2-(2-Nitrophenyl)hydrazono]naphthalene-2(1H)-one; Q27274841; 1-[(Z)-2-(2-Nitrophenyl)hydrazono]naphthalene-2(1H)-one; OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1[N+]([O-])=O
DIG Function
Colorant
PubChem CID
80852
Formula
C16H11N3O3
Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=C3[N+](=O)[O-])O
InChI
1S/C16H11N3O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)18-17-13-7-3-4-8-14(13)19(21)22/h1-10,20H
InChIKey
YTVNZOABECTEPK-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=80852"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 293.28 Topological Polar Surface Area 90.8
XlogP 4.4 Complexity 423
Heavy Atom Count 22 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Risperidone
 API Info
Schizophrenia [ICD-11: 6A20]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Nuclear receptor (NR)
            DBT Name: Estrogen receptor alpha (ESR1) 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 = 709 nM (estimated based on the structural similarity with CHEMBL195788 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.887417219
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
References
1 FDA label for approved risperidone from the official website of the U.S. Food and Drug Administration.
2 ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity. J Med Chem. 2005 Jun 16; 48(12):3953-79.

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