NAV

2,5-di-tert-butylhydroquinone

Identification

Generic Name
2,5-di-tert-butylhydroquinone
DrugBank Accession Number
DB04638
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 222.3233
Monoisotopic: 222.161979948
Chemical Formula
C14H22O2
Synonyms
  • 2,5-di-tert-butylbenzene-1,4-diol
External IDs
  • NSC-11
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USarcoplasmic/endoplasmic reticulum calcium ATPase 1Not AvailableHumans
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

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
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
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.25 mg/mLALOGPS
logP4.19ALOGPS
logP4.46Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)10.36Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.35 m3·mol-1Chemaxon
Polarizability26.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.7813
Caco-2 permeable+0.8959
P-glycoprotein substrateNon-substrate0.6116
P-glycoprotein inhibitor INon-inhibitor0.9294
P-glycoprotein inhibitor IINon-inhibitor0.9743
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.7721
CYP450 2D6 substrateNon-substrate0.5661
CYP450 3A4 substrateSubstrate0.5162
CYP450 1A2 substrateInhibitor0.6786
CYP450 2C9 inhibitorNon-inhibitor0.8403
CYP450 2D6 inhibitorNon-inhibitor0.9232
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6222
Ames testNon AMES toxic0.9609
CarcinogenicityNon-carcinogens0.6888
BiodegradationNot ready biodegradable0.9522
Rat acute toxicity1.8796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9575
hERG inhibition (predictor II)Non-inhibitor0.9131
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-6290000000-3cf7c88f0a9fb2f335be
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1490000000-e985f09423dfb3f9441d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0490000000-02916836c89aeb863e97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-2900000000-528971ab3c2be352bce0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3190000000-ff8990b599be70e36c0b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-1930000000-cb7666cda60c6048036d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu1-3900000000-2e67e098a534eeea151c
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]-162.2454983
predicted
DarkChem Lite v0.1.0
[M-H]-162.5204983
predicted
DarkChem Lite v0.1.0
[M-H]-159.27821
predicted
DeepCCS 1.0 (2019)
[M+H]+162.8826983
predicted
DarkChem Lite v0.1.0
[M+H]+163.8259983
predicted
DarkChem Lite v0.1.0
[M+H]+161.63622
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.1882983
predicted
DarkChem Lite v0.1.0
[M+Na]+167.72935
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific 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 c...
Gene Name
ATP2A1
Uniprot ID
O14983
Uniprot Name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Molecular Weight
110251.36 Da
References
  1. 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