Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2,5-di-tert-butylhydroquinone
- DrugBank Accession Number
- DB04638
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-di-tert-butylhydroquinone (DB04638)
- Weight
- Average: 222.3233
Monoisotopic: 222.161979948 - Chemical Formula
- C14H22O2
- Synonyms
- 2,5-di-tert-butylbenzene-1,4-diol
- External IDs
- NSC-11
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USarcoplasmic/endoplasmic reticulum calcium ATPase 1 Not Available 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- Direct Parent
- Phenylpropanes
- Alternative Parents
- Hydroquinones / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Hydroquinone / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- hydroquinones (CHEBI:41094)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 26XK13B61B
- CAS number
- 88-58-4
- InChI Key
- JZODKRWQWUWGCD-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
- IUPAC Name
- 2,5-di-tert-butylbenzene-1,4-diol
- SMILES
- CC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2374
- PubChem Substance
- 46508225
- ChemSpider
- 2283
- BindingDB
- 176764
- ChEBI
- 41094
- ChEMBL
- CHEMBL480626
- ZINC
- ZINC000000056404
- PDBe Ligand
- BHQ
- PDB Entries
- 2agv
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.25 mg/mL ALOGPS logP 4.19 ALOGPS logP 4.46 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 10.36 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.35 m3·mol-1 Chemaxon Polarizability 26.29 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9939 Blood Brain Barrier + 0.7813 Caco-2 permeable + 0.8959 P-glycoprotein substrate Non-substrate 0.6116 P-glycoprotein inhibitor I Non-inhibitor 0.9294 P-glycoprotein inhibitor II Non-inhibitor 0.9743 Renal organic cation transporter Non-inhibitor 0.9171 CYP450 2C9 substrate Non-substrate 0.7721 CYP450 2D6 substrate Non-substrate 0.5661 CYP450 3A4 substrate Substrate 0.5162 CYP450 1A2 substrate Inhibitor 0.6786 CYP450 2C9 inhibitor Non-inhibitor 0.8403 CYP450 2D6 inhibitor Non-inhibitor 0.9232 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.831 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6222 Ames test Non AMES toxic 0.9609 Carcinogenicity Non-carcinogens 0.6888 Biodegradation Not ready biodegradable 0.9522 Rat acute toxicity 1.8796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9575 hERG inhibition (predictor II) Non-inhibitor 0.9131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.2454983 predictedDarkChem Lite v0.1.0 [M-H]- 162.5204983 predictedDarkChem Lite v0.1.0 [M-H]- 159.27821 predictedDeepCCS 1.0 (2019) [M+H]+ 162.8826983 predictedDarkChem Lite v0.1.0 [M+H]+ 163.8259983 predictedDarkChem Lite v0.1.0 [M+H]+ 161.63622 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.1882983 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.72935 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Key regulator of striated muscle performance by acting as the major Ca(2+) ATPase responsible for the reuptake of cytosolic Ca(2+) into the sarcoplasmic reticulum. Catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen (By similarity). Contributes to calcium sequestration involved in muscular excitation/contraction (PubMed:10914677)
- Specific Function
- ATP binding
- Gene Name
- ATP2A1
- Uniprot ID
- O14983
- Uniprot Name
- Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Molecular Weight
- 110251.36 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52