NAV

Monoctanoin

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

Identification

Generic Name
Monoctanoin
DrugBank Accession Number
DB06801
Background

Monoctanoin is used to dissolve cholesterol gallstones.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 218.293
Monoisotopic: 218.151809188
Chemical Formula
C11H22O4
Synonyms
  • 1-Monocaprylin
  • 2,3-Dihydroxypropyl octanoate
  • Caprylic acid α-monoglyceride
  • Monooctanoin
  • Octanoic acid 1-monoglyceride
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Pharmacology

Indication

Not Available

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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
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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

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International/Other Brands
Moctanin

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
MCF579Z59B
CAS number
502-54-5
InChI Key
GHBFNMLVSPCDGN-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
IUPAC Name
2,3-dihydroxypropyl octanoate
SMILES
CCCCCCCC(=O)OCC(O)CO

References

General References
Not Available
ChemSpider
2298454
RxNav
30198
ChEBI
84309
ChEMBL
CHEMBL1570482
Drugs.com
Drugs.com Drug Page
Wikipedia
Monoctanoin

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 Solubility4.36 mg/mLALOGPS
logP1.51ALOGPS
logP1.53Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.62Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity57.3 m3·mol-1Chemaxon
Polarizability25.38 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fwc-9340000000-127d30ec19991d8079c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bc-9610000000-fa364f0ddfa6fceb1d7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-b18ef0909004f2a81064
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-9000000000-560800612c2fad380232
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9700000000-133f2447841625cb31fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-0c07a3fbc0803bebf791
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]-149.94255
predicted
DeepCCS 1.0 (2019)
[M+H]+153.96419
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.53166
predicted
DeepCCS 1.0 (2019)

Drug created at September 14, 2010 16:21 / Updated at June 12, 2020 16:52