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Identification
Name2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE
Accession NumberDB04638
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 222.3233
Monoisotopic: 222.161979948
Chemical FormulaC14H22O2
InChI KeyJZODKRWQWUWGCD-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassPrenol Lipids
SubclassMonoterpenes
Direct parentAromatic Monoterpenes
Alternative parentsMonocyclic Monoterpenes; Cumenes; Hydroquinones; Polyols; Enols; Polyamines
Substituentshydroquinone; phenol derivative; benzene; polyol; polyamine; enol
Classification descriptionThis compound belongs to the aromatic monoterpenes. These are monoterpenes containing at least one aromatic ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8403
CYP450 2D6 substrate Non-inhibitor 0.9232
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.25ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2374
PubChem Substance46508225
ChemSpider2283
HETBHQ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 O14983 Details

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. Pubmed

Comments
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25