Hexadecyl Octanoate

Identification

Name
Hexadecyl Octanoate
Accession Number
DB02425  (EXPT00974)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Caprylic acid, cetyl ester
  • Cetyl caprylate
  • Cetyl octanoate
  • Hexadecyl caprylate
  • Hexadecyl N-octanoate
Categories
Not Available
UNII
418Q5V6PLJ
CAS number
29710-31-4
Weight
Average: 354.619
Monoisotopic: 354.349780721
Chemical Formula
C23H46O2
InChI Key
IKYYXKWKFNBGJA-UHFFFAOYSA-N
InChI
InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3
IUPAC Name
pentadecyl octanoate
SMILES
CCCCCCCCCCCCCCCOC(=O)CCCCCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHTH-type transcriptional regulator EthRNot AvailableMycobacterium tuberculosis
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
589196
PubChem Substance
46506185
ChemSpider
512173
HET
CNS

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.82e-05 mg/mLALOGPS
logP9.46ALOGPS
logP9.06ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity109.53 m3·mol-1ChemAxon
Polarizability49.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.9863
Caco-2 permeable+0.8014
P-glycoprotein substrateNon-substrate0.7076
P-glycoprotein inhibitor INon-inhibitor0.9133
P-glycoprotein inhibitor IINon-inhibitor0.8892
Renal organic cation transporterNon-inhibitor0.8671
CYP450 2C9 substrateNon-substrate0.8704
CYP450 2D6 substrateNon-substrate0.8921
CYP450 3A4 substrateNon-substrate0.6433
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.9277
CYP450 2D6 inhibitorNon-inhibitor0.9225
CYP450 2C19 inhibitorNon-inhibitor0.9391
CYP450 3A4 inhibitorNon-inhibitor0.9513
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8517
Ames testNon AMES toxic0.9627
CarcinogenicityCarcinogens 0.5754
BiodegradationReady biodegradable0.937
Rat acute toxicity1.4690 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9293
hERG inhibition (predictor II)Non-inhibitor0.8493
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohol esters
Direct Parent
Fatty alcohol esters
Alternative Parents
Fatty acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Fatty alcohol ester / Fatty acid ester / Carboxylic acid ester / Monocarboxylic acid or derivatives / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Involved in the repression of the monooxygenase EthA which is responsible of the formation of the active metabolite of ethionamide (ETH).
Specific Function
Transcription factor activity, sequence-specific dna binding
Gene Name
ethR
Uniprot ID
P9WMC1
Uniprot Name
HTH-type transcriptional regulator EthR
Molecular Weight
23756.465 Da

Drug created on June 13, 2005 07:24 / Updated on July 02, 2018 17:48