Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E05GFF)
DIG Name	Butylparaben
Synonyms	Click to Show/Hide the Synonyms of This DIG BUTYLPARABEN; Butyl 4-hydroxybenzoate; 94-26-8; Butyl paraben; Butyl p-hydroxybenzoate; Nipabutyl; Butoben; Butyl chemosept; Butyl parasept; Tegosept B; Butyl tegosept; Butyl butex; Tegosept Butyl; Aseptoform butyl; Preserval B; Butyl parahydroxybenzoate; Solbrol B; n-Butyl p-hydroxybenzoate; Butyl-Parasept; 4-(Butoxycarbonyl)phenol; Benzoic acid, 4-hydroxy-, butyl ester; n-Butyl parahydroxybenzoate; 4-Hydroxybenzoic acid butyl ester; n-Butyl hydroxybenzoate; n-Butyl-p-hydroxybenzoate; n-butyl 4-hydroxybenzoate; Benzoic acid, p-hydroxy-, butyl ester; n-Butyl-paraben; p-Hydroxybenzoic acid butyl ester; Lexgard B; n-Butyl-4-hydroxybenzoate; UNII-3QPI1U3FV8; NSC 8475; Butylparaben (NF); Butylparaben (TN); Butylparaben [NF]; SPF; p-Hydroxybenzoic acid, butyl ester; 4-Hydroxybenzoic acid, butyl ester; MFCD00016478; p-Hydroxybenzoic butyl ester; 3QPI1U3FV8; Butyl parahydroxybenzoate (TN); CHEBI:88542; CAS-94-26-8; NCGC00016354-03; DSSTox_CID_209; DSSTox_RID_75434; DSSTox_GSID_20209; F0266-0124; Butylparaben [USAN]; Butyl 4-hydroxybenzoate, 99+%; butyl-p-hydroxybenzoate; Caswell No. 130A; FEMA Number 2203; n-Butyl paraben; Butyl Par asept; SMR000462402; FEMA No. 2203; CCRIS 2462; HSDB 286; butyl p-hydroxy benzoate; p-Hydroxy butyl benzoate; SR-01000389296; p-Hydroxybenzoic acid n-butyl ester; EINECS 202-318-7; EPA Pesticide Chemical Code 061205; BRN 1103741; butyl-paraben; AI3-02930; 27K; Butyl Paraben-[d9]; 4mg9; Prestwick0_000894; Prestwick1_000894; Prestwick2_000894; Prestwick3_000894; ACMC-209rr1; WLN: QR DVO4; cid_7184; SCHEMBL3647; BSPBio_000708; Butyl //p//-Hydroxybenzoate; MLS000575004; MLS002154054; MLS002303045; BIDD:ER0231; SPBio_002917; BPBio1_000780; CHEMBL459008; N-Butyl-P-Hydroxybenzoate,(S); DTXSID3020209; BDBM23448; FEMA 2203; NSC8475; Butyl parahydroxybenzoate (JP15); Butyl parahydroxybenzoate (JP17); Butyl 4-hydroxybenzoate, >=99%; BUTYL PARA HYDROXY BENZOATE; HMS1570D10; HMS2094A21; HMS2097D10; HMS2220G15; HMS3327P04; HMS3714D10; Pharmakon1600-01505995; HY-B1431; NSC-8475; ZINC1586769; 4-Hydroxybenzoic acid-n-butyl ester; Tox21_110393; Tox21_201785; Tox21_300332; ANW-40235; NSC759303; p-Hydroxybenzoic acid, n-butyl ester; s4584; SBB060338; AKOS000121421; Tox21_110393_1; CCG-213596; CS-4783; DB14084; MCULE-3352613586; MP-2138; NSC-759303; Butyl 4-?Hydroxybenzoate(Butyl Paraben); NCGC00016354-01; NCGC00016354-02; NCGC00016354-04; NCGC00016354-05; NCGC00016354-06; NCGC00016354-07; NCGC00016354-11; NCGC00091142-01; NCGC00091142-02; NCGC00254294-01; NCGC00259334-01; AK113821; AS-14309; K716; SBI-0206946.P001; Butyl 4-hydroxybenzoate, >=99.0% (GC); DS-010619; AB00513951; B3771; FT-0623315; ST50405535; A16382; D01420; AB00513951_09; Q3302873; SR-01000389296-1; SR-01000389296-3; W-100204; BRD-K08287586-001-03-6; BRD-K08287586-001-08-5; Butyl 4-hydroxybenzoate, SAJ first grade, >=99.0%; Z291799028; 4-Hydroxybenzoic acid-n-butyl ester 1000 microg/mL in Acetonitrile
DIG Function	Antimicrobial preservative
PubChem CID	7184
Formula	C11H14O3
Canonical SMILES	CCCCOC(=O)C1=CC=C(C=C1)O
InChI	1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChIKey	QFOHBWFCKVYLES-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=7184"></iframe>
Structure	3D MOL		2D MOL
Physicochemical Properties	Molecular Weight	194.23	Topological Polar Surface Area	46.5
	XlogP	3.6	Complexity	171
	Heavy Atom Count	14	Rotatable Bond Count	5
	Hydrogen Bond Donor Count	1	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
Tetracycline	API Info	Spotted fever [ICD-11: 1C31]		[1]
Flucytosine	API Info	Cryptococcosis [ICD-11: 1F27]		[2]
ICD Disease Classification 02		Benign/in-situ/malignant neoplasm	Click to Show/Hide
Hydroxyurea	API Info	Chronic myelogenous leukaemia [ICD-11: 2A20]		[3]
ICD Disease Classification 05		Endocrine/nutritional/metabolic disease	Click to Show/Hide
Ergocalciferol	API Info	Hypoparathyroidism [ICD-11: 5A50]		[4]
Fluvastatin	API Info	Hypertriglyceridaemia [ICD-11: 5C80]		[5]
ICD Disease Classification 06		Mental/behavioural/neurodevelopmental disorder	Click to Show/Hide
Fluoxetine	API Info	Major depressive disorder [ICD-11: 6A70]		[6]
Nortriptyline	API Info	Major depressive disorder [ICD-11: 6A70]		[7]
Loxapine	API Info	Schizophrenia [ICD-11: 6A20]		[8]
Chlordiazepoxide	API Info	Anxiety disorder [ICD-11: 6B00]		[9]
Trimipramine	API Info	Major depressive disorder [ICD-11: 6A70]		[10]
Oxazepam	API Info	Anxiety disorder [ICD-11: 6B00]		[11]
Cycloserine	API Info	Dementia [ICD-11: 6D8Z]		[12]
ICD Disease Classification 07		Sleep-wake disorder	Click to Show/Hide
Temazepam	API Info	Insomnia [ICD-11: 7A00]		[13]
ICD Disease Classification 08		Nervous system disease	Click to Show/Hide
Acetaminophen	API Info	Anaesthesia [ICD-11: 8E22]		[14]
Phenytoin	API Info	Epilepsy [ICD-11: 8A60]		[15]
ICD Disease Classification 10		Ear/mastoid process disease	Click to Show/Hide
Diphenhydramine	API Info	Meniere disease [ICD-11: AB31]		[16]
ICD Disease Classification 12		Respiratory system disease	Click to Show/Hide
Ceftibuten	API Info	Bronchitis [ICD-11: CA20]		[17]
ICD Disease Classification 13		Digestive system disease	Click to Show/Hide
Ranitidine	API Info	Gastric ulcer [ICD-11: DA60]		[18]

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 = 12 uM (tested by experiment)		[19]
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 = 16.4 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	ADA1A_HUMAN
DBT Name: Thromboxane A2 receptor (TBXA2R)		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 = 19 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	TA2R_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)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	PGH2_HUMAN
Potential-driven transporter (PDT)
DBT Name: Dopamine transporter (DAT)		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 = 19 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	SC6A3_HUMAN
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 = 20 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	SC6A2_HUMAN
DBT Name: Solute carrier SLCO2B1 (OATPB)		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	Inhibition ratio = 73.5 % (tested by experiment)		[20]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	Ki = 44.3 uM (tested by experiment)		[20]
Tested Species	Homo sapiens (Human)
UniProt ID	SO2B1_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 = 6.6 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	VMAT2_HUMAN
Transmembrane channel/porin (TC/P)
DBT Name: Sodium channel alpha Nav1.5 (SCN5A)		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 = 33 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	SCN5A_HUMAN
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 (1) for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	IC50 = 1420 nM (tested by experiment)		[21]
Tested Species	Homo sapiens (Human)
UniProt ID	ESR1_HUMAN
Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	IC50 = 3.5 uM (tested by experiment)		[19]
Tested Species	Homo sapiens (Human)
UniProt ID	ESR1_HUMAN
DBT Name: Oxysterols receptor LXR-beta (NR1H2)		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 = 66000 nM (tested by experiment)		[22]
Tested Species	Homo sapiens (Human)
UniProt ID	NR1H2_HUMAN

References
1	FDA label for approved tetracycline from the official website of the U.S. Food and Drug Administration.
2	FDA label for approved flucytosine from the official website of the U.S. Food and Drug Administration.
3	FDA label for approved hydroxyurea from the official website of the U.S. Food and Drug Administration.
4	FDA label for approved ergocalciferol from the official website of the U.S. Food and Drug Administration.
5	FDA label for approved fluvastatin from the official website of the U.S. Food and Drug Administration.
6	FDA label for approved fluoxetine from the official website of the U.S. Food and Drug Administration.
7	FDA label for approved nortriptyline from the official website of the U.S. Food and Drug Administration.
8	FDA label for approved loxapine from the official website of the U.S. Food and Drug Administration.
9	FDA label for approved chlordiazepoxide from the official website of the U.S. Food and Drug Administration.
10	FDA label for approved trimipramine from the official website of the U.S. Food and Drug Administration.
11	FDA label for approved oxazepam from the official website of the U.S. Food and Drug Administration.
12	FDA label for approved cycloserine from the official website of the U.S. Food and Drug Administration.
13	FDA label for approved temazepam from the official website of the U.S. Food and Drug Administration.
14	FDA label for approved acetaminophen from the official website of the U.S. Food and Drug Administration.
15	FDA label for approved phenytoin from the official website of the U.S. Food and Drug Administration.
16	FDA label for approved diphenhydramine from the official website of the U.S. Food and Drug Administration.
17	FDA label for approved ceftibuten from the official website of the U.S. Food and Drug Administration.
18	FDA label for approved ranitidine from the official website of the U.S. Food and Drug Administration.
19	The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
20	Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
21	Disconnecting the Estrogen Receptor Binding Properties and Antimicrobial Properties of Parabens through 3,5-Substitution. ACS Med Chem Lett. 2017 Dec 15; 9(1):51-55.
22	Identify liver X receptor modulator building blocks by developing a fluorescence polarization-based competition assay. Eur J Med Chem. 2019 Sep 15; 178:458-467.

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