You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameDuroquinone
Accession NumberDB01927  (EXPT01265)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number527-17-3
WeightAverage: 164.2011
Monoisotopic: 164.083729628
Chemical FormulaC10H12O2
InChI KeyWAMKWBHYPYBEJY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
IUPAC Name
tetramethylcyclohexa-2,5-diene-1,4-dione
SMILES
CC1=C(C)C(=O)C(C)=C(C)C1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentp-Quinones
Alternative parentsp-Benzoquinones; Polyamines
Substituentspolyamine
Classification descriptionThis compound belongs to the p-quinones.
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 + 1.0
Blood Brain Barrier + 0.849
Caco-2 permeable + 0.8162
P-glycoprotein substrate Non-substrate 0.7331
P-glycoprotein inhibitor I Inhibitor 0.574
P-glycoprotein inhibitor II Non-inhibitor 0.9384
Renal organic cation transporter Non-inhibitor 0.8686
CYP450 2C9 substrate Non-substrate 0.8383
CYP450 2D6 substrate Non-substrate 0.8552
CYP450 3A4 substrate Non-substrate 0.5523
CYP450 1A2 substrate Non-inhibitor 0.8357
CYP450 2C9 substrate Non-inhibitor 0.8959
CYP450 2D6 substrate Non-inhibitor 0.7967
CYP450 2C19 substrate Non-inhibitor 0.7475
CYP450 3A4 substrate Non-inhibitor 0.8558
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7157
Ames test Non AMES toxic 0.9404
Carcinogenicity Non-carcinogens 0.7265
Biodegradation Ready biodegradable 0.5357
Rat acute toxicity 2.6949 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8082
hERG inhibition (predictor II) Non-inhibitor 0.9663
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point111.5 °CPhysProp
logP2.23HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
water solubility1.69e+00 g/lALOGPS
logP1.92ALOGPS
logP2.61ChemAxon
logS-2ALOGPS
pKa (strongest basic)-7.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area34.14ChemAxon
rotatable bond count0ChemAxon
refractivity48.46ChemAxon
polarizability17.93ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound68238
PubChem Substance46507523
ChemSpider61539
ChEBI42023
ChEMBL
HETDQN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. NAD(P)H dehydrogenase [quinone] 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
NAD(P)H dehydrogenase [quinone] 1 P15559 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16