Duroquinone

Identification

Name
Duroquinone
Accession Number
DB01927  (EXPT01265)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-2068
Categories
UNII
X0Q8791R69
CAS number
527-17-3
Weight
Average: 164.2011
Monoisotopic: 164.083729628
Chemical Formula
C10H12O2
InChI Key
WAMKWBHYPYBEJY-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNAD(P)H dehydrogenase [quinone] 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
68238
PubChem Substance
46507523
ChemSpider
61539
ChEBI
42023
ChEMBL
CHEMBL151604
HET
DQN
Wikipedia
Duroquinone
PDB Entries
1dxo / 1qrd

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)111.5 °CPhysProp
logP2.23HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility1.69 mg/mLALOGPS
logP1.92ALOGPS
logP2.61ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.46 m3·mol-1ChemAxon
Polarizability17.93 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.849
Caco-2 permeable+0.8162
P-glycoprotein substrateNon-substrate0.7331
P-glycoprotein inhibitor IInhibitor0.574
P-glycoprotein inhibitor IINon-inhibitor0.9384
Renal organic cation transporterNon-inhibitor0.8686
CYP450 2C9 substrateNon-substrate0.8383
CYP450 2D6 substrateNon-substrate0.8552
CYP450 3A4 substrateNon-substrate0.5523
CYP450 1A2 substrateNon-inhibitor0.8357
CYP450 2C9 inhibitorNon-inhibitor0.8959
CYP450 2D6 inhibitorNon-inhibitor0.7967
CYP450 2C19 inhibitorNon-inhibitor0.7475
CYP450 3A4 inhibitorNon-inhibitor0.8558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7157
Ames testNon AMES toxic0.9404
CarcinogenicityNon-carcinogens0.7265
BiodegradationReady biodegradable0.5357
Rat acute toxicity2.6949 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8082
hERG inhibition (predictor II)Non-inhibitor0.9663
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-MSsplash10-0udr-9300000000-db5bf149b79f4b603dec
GC-MS Spectrum - EI-BGC-MSsplash10-0h2r-9600000000-31ed0fd06f2ea5d82f03
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
P-benzoquinones
Alternative Parents
Organic oxides / Hydrocarbon derivatives
Substituents
P-benzoquinone / Organic oxide / Hydrocarbon derivative / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
benzoquinones (CHEBI:42023) / a quinone (CPD-10343)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Superoxide dismutase activity
Specific Function
The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinons involved in detoxification pathways as well as in biosynthetic processes such as the vit...
Gene Name
NQO1
Uniprot ID
P15559
Uniprot Name
NAD(P)H dehydrogenase [quinone] 1
Molecular Weight
30867.405 Da
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:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:08