N-hexadecanoylglycine

Identification

Name
N-hexadecanoylglycine
Accession Number
DB03440
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 313.4754
Monoisotopic: 313.261693991
Chemical Formula
C18H35NO3
Synonyms
  • 2-(Hexadecanoylamino)acetic acid
  • Elmiric acid
  • N-(1-Oxohexadecyl)glycine
  • N-ethanoyl-hexadecanamide
  • N-Palmitoyl glycine
  • N-Palmitoylglycine

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBifunctional P-450/NADPH-P450 reductaseNot AvailableBacillus megaterium
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
N-acyl amines / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-alpha-amino acid / N-acyl-amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N-acyl amines (LMFA08020079)

Chemical Identifiers

UNII
M6V3RIU5KI
CAS number
2441-41-0
InChI Key
KVTFEOAKFFQCCX-UHFFFAOYSA-N
InChI
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
IUPAC Name
2-hexadecanamidoacetic acid
SMILES
CCCCCCCCCCCCCCCC(=O)NCC(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0013034
PubChem Compound
151008
PubChem Substance
46505498
ChemSpider
133100
BindingDB
212439
ChEBI
39540
ChEMBL
CHEMBL226117
ZINC
ZINC000008689962
PDBe Ligand
140
PDB Entries
1jpz / 1zoa / 3cbd / 3kx3 / 4kpa / 5dyz / 5jq2

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 Solubility0.000708 mg/mLALOGPS
logP6.18ALOGPS
logP5.15ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity89.89 m3·mol-1ChemAxon
Polarizability39.94 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9647
Blood Brain Barrier+0.9267
Caco-2 permeable-0.5847
P-glycoprotein substrateSubstrate0.5397
P-glycoprotein inhibitor INon-inhibitor0.8854
P-glycoprotein inhibitor IINon-inhibitor0.9354
Renal organic cation transporterNon-inhibitor0.9402
CYP450 2C9 substrateNon-substrate0.8084
CYP450 2D6 substrateNon-substrate0.7673
CYP450 3A4 substrateNon-substrate0.6795
CYP450 1A2 substrateNon-inhibitor0.8757
CYP450 2C9 inhibitorNon-inhibitor0.9244
CYP450 2D6 inhibitorNon-inhibitor0.9361
CYP450 2C19 inhibitorNon-inhibitor0.9198
CYP450 3A4 inhibitorNon-inhibitor0.902
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9696
Ames testNon AMES toxic0.9434
CarcinogenicityNon-carcinogens0.8968
BiodegradationReady biodegradable0.8828
Rat acute toxicity1.6346 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9815
hERG inhibition (predictor II)Non-inhibitor0.9221
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Bacillus megaterium
Pharmacological action
Unknown
General Function
Nadph-hemoprotein reductase activity
Specific Function
Functions as a fatty acid monooxygenase. Catalyzes hydroxylation of medium and long-chain fatty acids at omega-1, omega-2 and omega-3 positions, with optimum chain lengths of 12-16 carbons (lauric,...
Gene Name
cyp102A1
Uniprot ID
P14779
Uniprot Name
Bifunctional cytochrome P450/NADPH--P450 reductase
Molecular Weight
117780.49 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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