Identification
- Generic Name
- Duroquinone
- DrugBank Accession Number
- DB01927
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Duroquinone (DB01927)
- Weight
- Average: 164.2011
Monoisotopic: 164.083729628 - Chemical Formula
- C10H12O2
- Synonyms
- Not Available
- External IDs
- NSC-2068
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNAD(P)H dehydrogenase [quinone] 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.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 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
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic oxide / P-benzoquinone
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- benzoquinones (CHEBI:42023) / a quinone (CPD-10343)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X0Q8791R69
- CAS number
- 527-17-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 68238
- PubChem Substance
- 46507523
- ChemSpider
- 61539
- ChEBI
- 42023
- ChEMBL
- CHEMBL151604
- ZINC
- ZINC000000087597
- PDBe Ligand
- DQN
- Wikipedia
- Duroquinone
- PDB Entries
- 1dxo / 1qrd
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 111.5 °C PhysProp logP 2.23 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 1.69 mg/mL ALOGPS logP 1.92 ALOGPS logP 2.61 Chemaxon logS -2 ALOGPS pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 48.46 m3·mol-1 Chemaxon Polarizability 17.93 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8959 CYP450 2D6 inhibitor Non-inhibitor 0.7967 CYP450 2C19 inhibitor Non-inhibitor 0.7475 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0udr-9300000000-db5bf149b79f4b603dec GC-MS Spectrum - EI-B GC-MS splash10-0h2r-9600000000-31ed0fd06f2ea5d82f03 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52