Hexadecanal
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Identification
- Generic Name
- Hexadecanal
- DrugBank Accession Number
- DB03381
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.4247
Monoisotopic: 240.245315646 - Chemical Formula
- C16H32O
- Synonyms
- 1-hexadecanal
- 16-hexadecanal
- Hexadecanal
- n-hexadecanal
- Palmitaldehyde
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URhodopsin Not Available Humans UAcyl-CoA-binding protein Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
Pathway Category Globoid Cell Leukodystrophy Disease Metachromatic Leukodystrophy (MLD) Disease Sphingolipid Metabolism Metabolic Gaucher Disease Disease Fabry Disease Disease Krabbe Disease Disease - 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 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
- Aldehyde / Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Carbonyl group / Fatty aldehyde / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen 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)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WQD27655QE
- CAS number
- 629-80-1
- 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001551
- KEGG Compound
- C00517
- PubChem Compound
- 984
- PubChem Substance
- 46505660
- ChemSpider
- 959
- ChEBI
- 17600
- ChEMBL
- CHEMBL1235338
- ZINC
- ZINC000008216082
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 35 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 5.88e-05 mg/mL ALOGPS logP 7.18 ALOGPS logP 6.1 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) 17.93 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 76.16 m3·mol-1 Chemaxon Polarizability 33.39 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9953 Blood Brain Barrier + 0.9851 Caco-2 permeable + 0.8562 P-glycoprotein substrate Non-substrate 0.6717 P-glycoprotein inhibitor I Non-inhibitor 0.8894 P-glycoprotein inhibitor II Non-inhibitor 0.89 Renal organic cation transporter Non-inhibitor 0.8839 CYP450 2C9 substrate Non-substrate 0.8205 CYP450 2D6 substrate Non-substrate 0.8595 CYP450 3A4 substrate Non-substrate 0.7271 CYP450 1A2 substrate Inhibitor 0.7096 CYP450 2C9 inhibitor Non-inhibitor 0.9372 CYP450 2D6 inhibitor Non-inhibitor 0.9645 CYP450 2C19 inhibitor Non-inhibitor 0.9645 CYP450 3A4 inhibitor Non-inhibitor 0.9876 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9015 Ames test Non AMES toxic 0.9812 Carcinogenicity Carcinogens 0.5807 Biodegradation Ready biodegradable 0.7513 Rat acute toxicity 1.5199 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8058 hERG inhibition (predictor II) Non-inhibitor 0.8444
Spectra
- Mass Spec (NIST)
- Download (10.1 KB)
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-88e54e24615fc9448538 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9870000000-3679ce8f10212501edf5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9500000000-5eda4a41605088fce3d2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-316d73b64e71af600885 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1090000000-a5b8781e35a4c0e0ef85 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9110000000-602590712b86442e2155
Targets

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1. DetailsRhodopsin
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
2. DetailsAcyl-CoA-binding protein
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 16:52