Details of the Drug Inactive Ingredient (DIG) | ACDINA

General Information of DIG (ID: E01SSA)
DIG Name	Sodium methylparaben
Synonyms	Click to Show/Hide the Synonyms of This DIG 5026-62-0; Methylparaben sodium; Sodium 4-(methoxycarbonyl)phenolate; Sodium methylparaben; Methyl 4-hydroxybenzoate, sodium salt; Preserval MS; Methyl 4-hydroxybenzoate sodium salt; Sodium 4-carbomethoxyphenolate; UNII-CR6K9C2NHK; sodium methyl paraben; sodium;4-methoxycarbonylphenolate; CR6K9C2NHK; Sodium methyl p-hydroxybenzoate; Sodium Methyl Parahydroxybenzoate; MFCD00016470; Solparol; Bonomold OMNa; Methyl 4-hydroxybenzoate, sodium salt, 99%; Sodium p-methoxycarbonylphenoxide; EINECS 225-714-1; Methyl p-hydroxybenzoate, sodium salt; Methylparaben, sodium salt; Sodium methyl 4-hydroxybenzoate; Methylparaben sodium [USAN:NF]; Methylis parahydroxybenzoas natricum; Methylparaben sodium (NF); EC 225-714-1; sodium 4carbomethoxyphenolate; SCHEMBL48756; Methyl p-hydroxybenzoate sodium; CHEMBL2106903; DTXSID1042156; AKOS015961950; 4-Hydroxybenzoic acid-methyl ester sodium; AC-15527; AK121814; AS-14805; M659; FT-0635516; ST50405340; D02458; Sodium, (p-carboxyphenoxy)-, methyl ester (7CI); Q-201383; Q3963920; UNII-F57SQP06GK component PESXGULMKCKJCC-UHFFFAOYSA-M; BENZOIC ACID, p-HYDROXY-, METHYL ESTER, SODIUM DERIV.; Methyl 4-hydroxybenzoate sodium salt, tested according to Ph.Eur.
DIG Function	Antimicrobial preservative
PubChem CID	23663626
Formula	C8H7NaO3
Canonical SMILES	COC(=O)C1=CC=C(C=C1)[O-].[Na+]
InChI	1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
InChIKey	PESXGULMKCKJCC-UHFFFAOYSA-M
	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=23663626"></iframe>
Structure	3D MOL is not available			2D MOL
Physicochemical Properties	Molecular Weight		174.13	Topological Polar Surface Area	49.4
	XlogP		N.A.	Complexity	141
	Heavy Atom Count		12	Rotatable Bond Count	2
	Hydrogen Bond Donor Count		0	Hydrogen Bond Acceptor Count	3

Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
ICD Disease Classification 01			Infectious/parasitic disease		Click to Show/Hide
Griseofulvin		API Info	Dermatophytosis [ICD-11: 1F28]			[1]
ICD Disease Classification 02			Benign/in-situ/malignant neoplasm		Click to Show/Hide
Temozolomide		API Info	Brain cancer [ICD-11: 2A00]			[2]
ICD Disease Classification 06			Mental/behavioural/neurodevelopmental disorder		Click to Show/Hide
Olanzapine		API Info	Schizophrenia [ICD-11: 6A20]			[3]
Nortriptyline		API Info	Major depressive disorder [ICD-11: 6A70]			[4]
ICD Disease Classification 08			Nervous system disease		Click to Show/Hide
Acetaminophen		API Info	Anaesthesia [ICD-11: 8E22]			[5]
Levetiracetam		API Info	Focal seizure [ICD-11: 8A68]			[6]
Methylergonovine		API Info	Migraine [ICD-11: 8A80]			[7]
ICD Disease Classification 12			Respiratory system disease		Click to Show/Hide
Benzonatate		API Info	Asthma [ICD-11: CA23]			[8]
ICD Disease Classification 13			Digestive system disease		Click to Show/Hide
Ondansetron		API Info	Gastritis [ICD-11: DA42]			[9]
Famotidine		API Info	Peptic ulcer [ICD-11: DA61]			[10]
ICD Disease Classification 20			Developmental anomaly		Click to Show/Hide
Calcitriol		API Info	Congenital alopecia [ICD-11: LC30]			[11]

Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
Nuclear receptor (NR)
DBT Name: Estrogen receptor beta (ESR2)			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 = 1860 nM (estimated based on the structural similarity with CHEMBL15841 )				[12]
Structural Similarity	Tanimoto coefficient = 0.919642857
Tested Species	Homo sapiens (Human)
UniProt ID	ESR2_HUMAN

References
1	FDA label for approved griseofulvin from the official website of the U.S. Food and Drug Administration.
2	FDA label for approved temozolomide from the official website of the U.S. Food and Drug Administration.
3	FDA label for approved olanzapine from the official website of the U.S. Food and Drug Administration.
4	FDA label for approved nortriptyline from the official website of the U.S. Food and Drug Administration.
5	FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
6	FDA label for approved levetiracetam from the official website of the U.S. Food and Drug Administration.
7	FDA label for approved methylergonovine from the official website of the U.S. Food and Drug Administration.
8	FDA label for approved benzonatate from the official website of the U.S. Food and Drug Administration.
9	FDA label for approved ondansetron from the official website of the U.S. Food and Drug Administration.
10	FDA label for approved famotidine from the official website of the U.S. Food and Drug Administration.
11	FDA label for approved calcitriol from the official website of the U.S. Food and Drug Administration.
12	Discovery of natural estrogen receptor modulators with structure-based virtual screening. Bioorg Med Chem Lett. 2013 Jun 1; 23(11):3329-33.

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