Identification
- Generic Name
- 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
- DrugBank Accession Number
- DB07671
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL (DB07671)
- Weight
- Average: 282.2924
Monoisotopic: 282.121571696 - Chemical Formula
- C13H18N2O5
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism USuccinate dehydrogenase flavoprotein subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase iron-sulfur subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase cytochrome b556 subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase hydrophobic membrane anchor subunit Not Available Escherichia coli (strain K12) - 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- 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 / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organooxygen compounds / Organonitrogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Organic cations
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Dinitrophenol / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene / Organic 1,3-dipolar compound / Organic cation
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RROCMCBQTUYDSD-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3
- IUPAC Name
- 2-(heptan-2-yl)-4,6-dinitrophenol
- SMILES
- CCCCCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1nen
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 0.0122 mg/mL ALOGPS logP 4.76 ALOGPS logP 4.57 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.57 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 111.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 75.28 m3·mol-1 Chemaxon Polarizability 28.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9127 Blood Brain Barrier + 0.6388 Caco-2 permeable - 0.5342 P-glycoprotein substrate Non-substrate 0.5693 P-glycoprotein inhibitor I Non-inhibitor 0.7672 P-glycoprotein inhibitor II Non-inhibitor 0.8676 Renal organic cation transporter Non-inhibitor 0.9134 CYP450 2C9 substrate Non-substrate 0.6841 CYP450 2D6 substrate Non-substrate 0.8178 CYP450 3A4 substrate Substrate 0.5159 CYP450 1A2 substrate Non-inhibitor 0.5245 CYP450 2C9 inhibitor Non-inhibitor 0.5567 CYP450 2D6 inhibitor Non-inhibitor 0.8244 CYP450 2C19 inhibitor Non-inhibitor 0.6015 CYP450 3A4 inhibitor Non-inhibitor 0.6198 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.7139 Carcinogenicity Non-carcinogens 0.6372 Biodegradation Not ready biodegradable 0.9768 Rat acute toxicity 3.3601 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6049 hERG inhibition (predictor II) Non-inhibitor 0.7743
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- sdhA
- Uniprot ID
- P0AC41
- Uniprot Name
- Succinate dehydrogenase flavoprotein subunit
- Molecular Weight
- 64421.385 Da
References
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase (ubiquinone) activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- sdhB
- Uniprot ID
- P07014
- Uniprot Name
- Succinate dehydrogenase iron-sulfur subunit
- Molecular Weight
- 26769.545 Da
References
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH).
- Gene Name
- sdhC
- Uniprot ID
- P69054
- Uniprot Name
- Succinate dehydrogenase cytochrome b556 subunit
- Molecular Weight
- 14299.03 Da
References
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH).
- Gene Name
- sdhD
- Uniprot ID
- P0AC44
- Uniprot Name
- Succinate dehydrogenase hydrophobic membrane anchor subunit
- Molecular Weight
- 12867.44 Da
References
- 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 September 15, 2010 21:24 / Updated at June 12, 2020 16:52