3,5-Dinitrocatechol
Star0
Identification
- Generic Name
- 3,5-Dinitrocatechol
- DrugBank Accession Number
- DB02105
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 200.1058
Monoisotopic: 200.00693587 - Chemical Formula
- C6H4N2O6
- Synonyms
- Not Available
- External IDs
- OR 486
- OR-486
- OR486
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatechol O-methyltransferase 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. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmisulpride The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Amisulpride. Apomorphine The metabolism of Apomorphine can be decreased when combined with 3,5-Dinitrocatechol. Aripiprazole The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Aripiprazole. Aripiprazole lauroxil The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Aripiprazole lauroxil. Asenapine The therapeutic efficacy of 3,5-Dinitrocatechol can be decreased when used in combination with Asenapine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Dinitrophenols
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Catechols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Catechol / Dinitrophenol / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VK0VA22GY2
- CAS number
- 7659-29-2
- InChI Key
- VDCDWNDTNSWDFJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
- IUPAC Name
- 3,5-dinitrobenzene-1,2-diol
- SMILES
- OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3870203
- PubChem Substance
- 46507481
- ChemSpider
- 3094995
- BindingDB
- 50017846
- ChEMBL
- CHEMBL168276
- ZINC
- ZINC000002170217
- PDBe Ligand
- DNC
- PDB Entries
- 1vid / 3a7e / 3bwm / 3bwy / 5fhq / 5fhr / 5lsa / 6i3c / 6i3d
Clinical Trials
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
Property Value Source Water Solubility 0.605 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.25 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.89 Chemaxon pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 126.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.66 m3·mol-1 Chemaxon Polarizability 15.48 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6447 Blood Brain Barrier - 0.8405 Caco-2 permeable - 0.5546 P-glycoprotein substrate Non-substrate 0.7887 P-glycoprotein inhibitor I Non-inhibitor 0.804 P-glycoprotein inhibitor II Non-inhibitor 0.9727 Renal organic cation transporter Non-inhibitor 0.9491 CYP450 2C9 substrate Non-substrate 0.769 CYP450 2D6 substrate Non-substrate 0.8708 CYP450 3A4 substrate Non-substrate 0.5762 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.9154 CYP450 3A4 inhibitor Non-inhibitor 0.8585 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8682 Ames test Non AMES toxic 0.5959 Carcinogenicity Non-carcinogens 0.6665 Biodegradation Not ready biodegradable 0.8925 Rat acute toxicity 2.7748 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8597 hERG inhibition (predictor II) Non-inhibitor 0.9107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-3920000000-b9c8a21d3136f40e4755 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.6882543 predictedDarkChem Lite v0.1.0 [M-H]- 145.3906543 predictedDarkChem Lite v0.1.0 [M-H]- 123.72534 predictedDeepCCS 1.0 (2019) [M+H]+ 146.2731543 predictedDarkChem Lite v0.1.0 [M+H]+ 146.6484543 predictedDarkChem Lite v0.1.0 [M+H]+ 126.98663 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.7704543 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.6860543 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.2054 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCatechol O-methyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- O-methyltransferase activity
- Specific Function
- Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOP...
- Gene Name
- COMT
- Uniprot ID
- P21964
- Uniprot Name
- Catechol O-methyltransferase
- Molecular Weight
- 30036.77 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