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Butylated hydroxytoluene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Butylated hydroxytoluene
DrugBank Accession Number
DB16863
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 220.356
Monoisotopic: 220.182715393
Chemical Formula
C15H24O
Synonyms
  • BHT
  • Butylhydroxytoluene
External IDs
  • FEMA NO. 2184
  • INS NO.321
  • NSC-6347
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ACarbonic anhydrase 2
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
AntifungalButylated hydroxytoluene (0.001 g/1g) + Ethanol (0.001 g/1g)SoapTopicalPROMAQUILA DE COCULA, S.A. DE C.V.2022-06-23Not applicableUS flag
DermatologicalButylated hydroxytoluene (0.001 g/1g) + Ethanol (0.001 g/1g)SoapTopicalPROMAQUILA DE COCULA, S.A. DE C.V.2023-05-04Not applicableUS flag
DermatologicalButylated hydroxytoluene (0.001 g/1g) + Ethanol (0.001 g/1g)SoapTopicalPROMAQUILA DE COCULA, S.A. DE C.V.2023-05-04Not applicableUS flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
1P9D0Z171K
CAS number
128-37-0
InChI Key
NLZUEZXRPGMBCV-UHFFFAOYSA-N
InChI
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
IUPAC Name
2,6-di-tert-butyl-4-methylphenol
SMILES
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

References

General References
Not Available
Human Metabolome Database
HMDB0033826
KEGG Compound
C14693
ChemSpider
13835296
BindingDB
50079507
RxNav
1848
ChEBI
34247
ChEMBL
CHEMBL146
ZINC
ZINC000001481993
PDBe Ligand
3IM
Wikipedia
Butylated_hydroxytoluene
PDB Entries
7fbm / 7fbn

Clinical Trials

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1CompletedTreatmentAsthma1somestatusstop reasonjust information to hide
1CompletedTreatmentHealthy Volunteers (HV)1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
SoapTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0152 mg/mLALOGPS
logP5.25ALOGPS
logP5.27Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.6Chemaxon
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity70.41 m3·mol-1Chemaxon
Polarizability27.39 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1920000000-acc2e38935a02f122d1d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-875071445ea7bc8c6dc0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-3900000000-1c88b193576ee137090f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-66e60bbbd295a523837a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9700000000-894fbda72379f2ad9d7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7a-0920000000-474c0f35a42686b4d1bf
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.3392646
predicted
DarkChem Lite v0.1.0
[M-H]-163.4925646
predicted
DarkChem Lite v0.1.0
[M-H]-163.4588646
predicted
DarkChem Lite v0.1.0
[M-H]-163.2402646
predicted
DarkChem Lite v0.1.0
[M-H]-160.45422
predicted
DeepCCS 1.0 (2019)
[M+H]+163.4761646
predicted
DarkChem Lite v0.1.0
[M+H]+163.5637646
predicted
DarkChem Lite v0.1.0
[M+H]+163.2340646
predicted
DarkChem Lite v0.1.0
[M+H]+163.2783646
predicted
DarkChem Lite v0.1.0
[M+H]+162.82622
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.4005646
predicted
DarkChem Lite v0.1.0
[M+Na]+163.3966646
predicted
DarkChem Lite v0.1.0
[M+Na]+163.0769646
predicted
DarkChem Lite v0.1.0
[M+Na]+163.2317646
predicted
DarkChem Lite v0.1.0
[M+Na]+168.90538
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Catalyzes the reversible hydration of carbon dioxide (PubMed:11327835, PubMed:11802772, PubMed:11831900, PubMed:12056894, PubMed:12171926, PubMed:1336460, PubMed:14736236, PubMed:15300855, PubMed:15453828, PubMed:15667203, PubMed:15865431, PubMed:16106378, PubMed:16214338, PubMed:16290146, PubMed:16686544, PubMed:16759856, PubMed:16807956, PubMed:17127057, PubMed:17251017, PubMed:17314045, PubMed:17330962, PubMed:17346964, PubMed:17540563, PubMed:17588751, PubMed:17705204, PubMed:18024029, PubMed:18162396, PubMed:18266323, PubMed:18374572, PubMed:18481843, PubMed:18618712, PubMed:18640037, PubMed:18942852, PubMed:1909891, PubMed:1910042, PubMed:19170619, PubMed:19186056, PubMed:19206230, PubMed:19520834, PubMed:19778001, PubMed:7761440, PubMed:7901850, PubMed:8218160, PubMed:8262987, PubMed:8399159, PubMed:8451242, PubMed:8485129, PubMed:8639494, PubMed:9265618, PubMed:9398308). Can also hydrate cyanamide to urea (PubMed:10550681, PubMed:11015219). Stimulates the chloride-bicarbonate exchange activity of SLC26A6 (PubMed:15990874). Essential for bone resorption and osteoclast differentiation (PubMed:15300855). Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption
Specific Function
arylesterase activity
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at July 26, 2022 15:37 / Updated at August 27, 2024 19:17