NAV

Methyl nonanoate

Identification

Generic Name
Methyl nonanoate
DrugBank Accession Number
DB01631
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 172.2646
Monoisotopic: 172.146329884
Chemical Formula
C10H20O2
Synonyms
  • Methyl ester nonanoic acid
  • Methyl n-nonanoate
  • Methyl nonylate
  • Methyl pelargonate
  • Pelargonic acid methyl ester
External IDs
  • FEMA NO. 2724
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot AvailableHumans
UNeutrophil gelatinase-associated lipocalinNot AvailableHumans
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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Fatty acid methyl esters
Alternative Parents
Methyl esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid methyl ester / Hydrocarbon derivative / Methyl ester / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
fatty acid methyl ester (CHEBI:44499)
Affected organisms
Not Available

Chemical Identifiers

UNII
7XKD6QOH68
CAS number
1731-84-6
InChI Key
IJXHLVMUNBOGRR-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
IUPAC Name
methyl nonanoate
SMILES
CCCCCCCCC(=O)OC

References

General References
Not Available
Human Metabolome Database
HMDB0031264
PubChem Compound
15606
PubChem Substance
46507519
ChemSpider
14846
ChEBI
44499
ZINC
ZINC000002039285
PDBe Ligand
NON
PDB Entries
1cly / 1clz

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 Solubility0.0455 mg/mLALOGPS
logP3.96ALOGPS
logP3.29Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity49.65 m3·mol-1Chemaxon
Polarizability21.67 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9881
Blood Brain Barrier+0.9848
Caco-2 permeable+0.8141
P-glycoprotein substrateNon-substrate0.7061
P-glycoprotein inhibitor INon-inhibitor0.8951
P-glycoprotein inhibitor IINon-inhibitor0.7988
Renal organic cation transporterNon-inhibitor0.8908
CYP450 2C9 substrateNon-substrate0.8648
CYP450 2D6 substrateNon-substrate0.8885
CYP450 3A4 substrateNon-substrate0.6454
CYP450 1A2 substrateNon-inhibitor0.5548
CYP450 2C9 inhibitorNon-inhibitor0.9329
CYP450 2D6 inhibitorNon-inhibitor0.9502
CYP450 2C19 inhibitorNon-inhibitor0.9524
CYP450 3A4 inhibitorNon-inhibitor0.9773
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9176
Ames testNon AMES toxic0.9765
CarcinogenicityCarcinogens 0.5347
BiodegradationReady biodegradable0.8747
Rat acute toxicity1.4915 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9104
hERG inhibition (predictor II)Non-inhibitor0.8787
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
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-9300000000-0fea4fadc7a2a00ae423
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9200000000-878e9f6c148c07e64d0e
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9100000000-854ee48fef9dd1f130ae
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9000000000-6b14d9620e385334bcce
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-9300000000-0fea4fadc7a2a00ae423
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-9500000000-7cc501def8f3d350c53a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aov-9200000000-f442f9b1c8f938c45fd8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-f507357b29ce2d942165
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-858c0c039d9b1d02d7e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-97c6b934eee12961a433
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-349fa014fd4de5e93164
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-12433cd55fae34374a29
13C NMR Spectrum1D NMRNot Applicable
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]-151.2553404
predicted
DarkChem Lite v0.1.0
[M-H]-151.1458404
predicted
DarkChem Lite v0.1.0
[M-H]-151.2900404
predicted
DarkChem Lite v0.1.0
[M-H]-137.11067
predicted
DeepCCS 1.0 (2019)
[M+H]+152.3312404
predicted
DarkChem Lite v0.1.0
[M+H]+152.1345404
predicted
DarkChem Lite v0.1.0
[M+H]+151.8459404
predicted
DarkChem Lite v0.1.0
[M+H]+140.76389
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.7406404
predicted
DarkChem Lite v0.1.0
[M+Na]+151.4695404
predicted
DarkChem Lite v0.1.0
[M+Na]+149.57072
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 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. Neutrophil gelatinase-associated lipocalin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Iron-trafficking protein involved in multiple processes such as apoptosis, innate immunity and renal development. Binds iron through association with 2,5-dihydroxybenzoic acid (2,5-DHBA), a siderop...
Gene Name
LCN2
Uniprot ID
P80188
Uniprot Name
Neutrophil gelatinase-associated lipocalin
Molecular Weight
22587.915 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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 16:51