Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0X6QO)
DIG Name	Propylparaben sodium
Synonyms	Click to Show/Hide the Synonyms of This DIG 35285-69-9; Propylparaben sodium; Sodium propylparaben; Sodium 4-(propoxycarbonyl)phenolate; Propylparaben sodium salt; Parasept; Propyl 4-hydroxybenzoate sodium salt; Benzoic acid, 4-hydroxy-, propyl ester, sodium salt; UNII-625NNB0G9N; sodium;4-propoxycarbonylphenolate; 625NNB0G9N; Sodium Propyl Parahydroxybenzoate; Caswell No. 714A; Sodium 4-propoxycarbonylphenoxide; Natrium propyl 4-hydroxybenzoat; Propyl-4-hydroxybenzoat natriumsalz; EINECS 252-488-1; Propyl p-hydroxybenzoate, sodium salt; Propylparaben, sodium salt; EPA Pesticide Chemical Code 061204; Sodium propyl hydroxybenzoate; C10H11NaO3; Propylparaben sodium [USAN:NF]; 4-Hydroxybenzoic acid propyl ester sodium salt; E217; PROPYLPARABENSODIUM; Propylparaben sodium (NF); 4-Hydroxybenzoic acid, propyl ester, sodium salt; SCHEMBL48862; CHEMBL2107021; DTXSID3042348; sodium,4-propoxycarbonylphenolate; MFCD00016477; 4-(Sodiooxy)benzoic acid propyl ester; AKOS015961951; 4-Hydroxybenzoic acid-propyl ester sodium; AC-15528; AK121813; AS-14864; M920; DB-048766; FT-0639250; D02459; Q3963919; W-106681; UNII-F57SQP06GK component IXMINYBUNCWGER-UHFFFAOYSA-M; BENZOIC ACID, p-HYDROXY-, PROPYL ESTER, SODIUM DERIV.; Propyl 4-hydroxybenzoate sodium salt, tested according to Ph.Eur.
DIG Function	Antimicrobial preservative
PubChem CID	23679044
Formula	C10H11NaO3
Canonical SMILES	CCCOC(=O)C1=CC=C(C=C1)[O-].[Na+]
InChI	1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1
InChIKey	IXMINYBUNCWGER-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=23679044"></iframe>
Structure	3D MOL is not available		2D MOL
Physicochemical Properties	Molecular Weight	202.18	Topological Polar Surface Area	49.4
	XlogP	N.A.	Complexity	165
	Heavy Atom Count	14	Rotatable Bond Count	4
	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 02		Benign/in-situ/malignant neoplasm	Click to Show/Hide
Temozolomide	API Info	Brain cancer [ICD-11: 2A00]		[1]
Hydroxyurea	API Info	Chronic myelogenous leukaemia [ICD-11: 2A20]		[2]
ICD Disease Classification 05		Endocrine/nutritional/metabolic disease	Click to Show/Hide
Metyrapone	API Info	Cushing syndrome [ICD-11: 5A70]		[3]
ICD Disease Classification 06		Mental/behavioural/neurodevelopmental disorder	Click to Show/Hide
Olanzapine	API Info	Schizophrenia [ICD-11: 6A20]		[4]
Nortriptyline	API Info	Major depressive disorder [ICD-11: 6A70]		[5]
ICD Disease Classification 08		Nervous system disease	Click to Show/Hide
Acetaminophen	API Info	Anaesthesia [ICD-11: 8E22]		[6]
Levetiracetam	API Info	Focal seizure [ICD-11: 8A68]		[7]
Methylergonovine	API Info	Migraine [ICD-11: 8A80]		[8]
ICD Disease Classification 11		Circulatory system disease	Click to Show/Hide
Labetalol	API Info	Essential hypertension [ICD-11: BA00]		[9]
ICD Disease Classification 12		Respiratory system disease	Click to Show/Hide
Benzonatate	API Info	Asthma [ICD-11: CA23]		[10]
ICD Disease Classification 13		Digestive system disease	Click to Show/Hide
Ranitidine	API Info	Gastric ulcer [ICD-11: DA60]		[11]
Ondansetron	API Info	Gastritis [ICD-11: DA42]		[12]
Famotidine	API Info	Peptic ulcer [ICD-11: DA61]		[13]
ICD Disease Classification 20		Developmental anomaly	Click to Show/Hide
Calcitriol	API Info	Congenital alopecia [ICD-11: LC30]		[14]

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	EC50 = 38200 nM (estimated based on the structural similarity with CHEMBL15841 )		[15]
Structural Similarity	Tanimoto coefficient = 0.946428571
Tested Species	Homo sapiens (Human)
UniProt ID	ESR1_HUMAN

References
1	FDA label for approved temozolomide from the official website of the U.S. Food and Drug Administration.
2	FDA label for approved hydroxyurea from the official website of the U.S. Food and Drug Administration.
3	FDA label for approved metyrapone from the official website of the U.S. Food and Drug Administration.
4	FDA label for approved olanzapine from the official website of the U.S. Food and Drug Administration.
5	FDA label for approved nortriptyline from the official website of the U.S. Food and Drug Administration.
6	FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
7	FDA label for approved levetiracetam from the official website of the U.S. Food and Drug Administration.
8	FDA label for approved methylergonovine from the official website of the U.S. Food and Drug Administration.
9	FDA label for approved labetalol from the official website of the U.S. Food and Drug Administration.
10	FDA label for approved benzonatate from the official website of the U.S. Food and Drug Administration.
11	FDA label for approved ranitidine from the official website of the U.S. Food and Drug Administration.
12	FDA label for approved ondansetron from the official website of the U.S. Food and Drug Administration.
13	FDA label for approved famotidine from the official website of the U.S. Food and Drug Administration.
14	FDA label for approved calcitriol from the official website of the U.S. Food and Drug Administration.
15	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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