NAV

2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

Identification

Generic Name
2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
DrugBank Accession Number
DB07671
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 282.2924
Monoisotopic: 282.121571696
Chemical Formula
C13H18N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USuccinate dehydrogenase flavoprotein subunitNot AvailableEscherichia coli (strain K12)
USuccinate dehydrogenase iron-sulfur subunitNot AvailableEscherichia coli (strain K12)
USuccinate dehydrogenase cytochrome b556 subunitNot AvailableEscherichia coli (strain K12)
USuccinate dehydrogenase hydrophobic membrane anchor subunitNot AvailableEscherichia 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
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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
PubChem Compound
4630702
PubChem Substance
99444142
ChemSpider
3821224
PDBe Ligand
DNT
PDB Entries
1nen

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0122 mg/mLALOGPS
logP4.76ALOGPS
logP4.57Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.57Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area111.87 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity75.28 m3·mol-1Chemaxon
Polarizability28.28 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9127
Blood Brain Barrier+0.6388
Caco-2 permeable-0.5342
P-glycoprotein substrateNon-substrate0.5693
P-glycoprotein inhibitor INon-inhibitor0.7672
P-glycoprotein inhibitor IINon-inhibitor0.8676
Renal organic cation transporterNon-inhibitor0.9134
CYP450 2C9 substrateNon-substrate0.6841
CYP450 2D6 substrateNon-substrate0.8178
CYP450 3A4 substrateSubstrate0.5159
CYP450 1A2 substrateNon-inhibitor0.5245
CYP450 2C9 inhibitorNon-inhibitor0.5567
CYP450 2D6 inhibitorNon-inhibitor0.8244
CYP450 2C19 inhibitorNon-inhibitor0.6015
CYP450 3A4 inhibitorNon-inhibitor0.6198
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.7139
CarcinogenicityNon-carcinogens0.6372
BiodegradationNot ready biodegradable0.9768
Rat acute toxicity3.3601 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6049
hERG inhibition (predictor II)Non-inhibitor0.7743
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-2090000000-68eb8bc6b2327a2c955f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.2866
predicted
DeepCCS 1.0 (2019)
[M+H]+176.64464
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.81325
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Succinate dehydrogenase flavoprotein subunit
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
  1. 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]
Details2. Succinate dehydrogenase iron-sulfur subunit
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
  1. 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]
Details3. Succinate dehydrogenase cytochrome b556 subunit
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
  1. 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]
Details4. Succinate dehydrogenase hydrophobic membrane anchor subunit
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
  1. 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