NAV

Methylpropylpropanediol dinitrate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Methylpropylpropanediol dinitrate
DrugBank Accession Number
DB13408
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 222.197
Monoisotopic: 222.085186179
Chemical Formula
C7H14N2O6
Synonyms
  • 2-methyl-2-propylpropane-1,3-diyl dinitrate
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmiodaroneAmiodarone may increase the vasodilatory activities of Methylpropylpropanediol dinitrate.
AmlodipineAmlodipine may increase the vasodilatory activities of Methylpropylpropanediol dinitrate.
AvanafilAvanafil may increase the hypotensive activities of Methylpropylpropanediol dinitrate.
BepridilBepridil may increase the vasodilatory activities of Methylpropylpropanediol dinitrate.
CarvedilolCarvedilol may increase the vasodilatory activities of Methylpropylpropanediol dinitrate.
Food Interactions
Not Available

Categories

ATC Codes
C01DA54 — Methylpropylpropanediol dinitrate, combinationsC01DA04 — Methylpropylpropanediol dinitrate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic nitrates
Direct Parent
Alkyl nitrates
Alternative Parents
Organic nitro compounds / Organic nitric acids and derivatives / Organooxygen compounds / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkyl nitrate / Allyl-type 1,3-dipolar organic compound / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitric acid or derivatives / Organic nitro compound / Organic nitrogen compound / Organic oxide / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C317706XA7
CAS number
10605-24-0
InChI Key
BLJBDLGFKNXUCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3
IUPAC Name
2-methyl-1-(nitrooxy)-2-[(nitrooxy)methyl]pentane
SMILES
CCCC(C)(CO[N+]([O-])=O)CO[N+]([O-])=O

References

General References
Not Available
ChemSpider
23742

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.153 mg/mLALOGPS
logP2.3ALOGPS
logP2.11Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)-5.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area104.74 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity48.76 m3·mol-1Chemaxon
Polarizability20.34 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ox-9630000000-f95557955f73e58927b5
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]-154.090221
predicted
DarkChem Lite v0.1.0
[M-H]-134.07193
predicted
DeepCCS 1.0 (2019)
[M+H]+153.296321
predicted
DarkChem Lite v0.1.0
[M+H]+137.3325
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.59633
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53