Hexadecanal

Identification

Name
Hexadecanal
Accession Number
DB03381  (EXPT02611)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 16-Hexadecanal
  • N-hexadecanal
  • Palmitaldehyde
  • Palmitoyl
  • Palmitoyl aldehyde
  • PLM
  • PLY
Categories
Not Available
UNII
WQD27655QE
CAS number
629-80-1
Weight
Average: 240.4247
Monoisotopic: 240.245315646
Chemical Formula
C16H32O
InChI Key
NIOYUNMRJMEDGI-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
IUPAC Name
hexadecanal
SMILES
CCCCCCCCCCCCCCCC=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URhodopsinNot AvailableHuman
UAcyl-CoA-binding proteinNot AvailableHuman
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
PathwayCategory
Fabry diseaseDisease
Gaucher DiseaseDisease
Metachromatic Leukodystrophy (MLD)Disease
Sphingolipid MetabolismMetabolic
Globoid Cell LeukodystrophyDisease
Krabbe diseaseDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB01551
KEGG Compound
C00517
PubChem Compound
984
PubChem Substance
46505660
ChemSpider
959
ChEBI
17600
ChEMBL
CHEMBL1235338

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
PropertyValueSource
melting point (°C)35 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility5.88e-05 mg/mLALOGPS
logP7.18ALOGPS
logP6.1ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity76.16 m3·mol-1ChemAxon
Polarizability33.39 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9851
Caco-2 permeable+0.8562
P-glycoprotein substrateNon-substrate0.6717
P-glycoprotein inhibitor INon-inhibitor0.8894
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterNon-inhibitor0.8839
CYP450 2C9 substrateNon-substrate0.8205
CYP450 2D6 substrateNon-substrate0.8595
CYP450 3A4 substrateNon-substrate0.7271
CYP450 1A2 substrateInhibitor0.7096
CYP450 2C9 inhibitorNon-inhibitor0.9372
CYP450 2D6 inhibitorNon-inhibitor0.9645
CYP450 2C19 inhibitorNon-inhibitor0.9645
CYP450 3A4 inhibitorNon-inhibitor0.9876
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9015
Ames testNon AMES toxic0.9812
CarcinogenicityCarcinogens 0.5807
BiodegradationReady biodegradable0.7513
Rat acute toxicity1.5199 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8058
hERG inhibition (predictor II)Non-inhibitor0.8444
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (10.1 KB)
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-88e54e24615fc9448538
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9870000000-3679ce8f10212501edf5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-5eda4a41605088fce3d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-316d73b64e71af600885
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1090000000-a5b8781e35a4c0e0ef85
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9110000000-602590712b86442e2155

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty aldehydes
Direct Parent
Fatty aldehydes
Alternative Parents
Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Fatty aldehyde / Alpha-hydrogen aldehyde / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
long-chain fatty aldehyde, 2,3-saturated fatty aldehyde (CHEBI:17600) / Fatty aldehydes (LMFA06000088) / a small molecule (PALMITALDEHYDE)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Photoreceptor activity
Specific Function
Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
Gene Name
RHO
Uniprot ID
P08100
Uniprot Name
Rhodopsin
Molecular Weight
38892.335 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein dimerization activity
Specific Function
Binds medium- and long-chain acyl-CoA esters with very high affinity and may function as an intracellular carrier of acyl-CoA esters. It is also able to displace diazepam from the benzodiazepine (B...
Gene Name
DBI
Uniprot ID
P07108
Uniprot Name
Acyl-CoA-binding protein
Molecular Weight
10044.37 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 November 09, 2017 03:27