Identification
- Generic Name
- Undecanal
- DrugBank Accession Number
- DB04093
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Undecanal (DB04093)
- Weight
- Average: 170.2918
Monoisotopic: 170.167065326 - Chemical Formula
- C11H22O
- Synonyms
- n-Undecanal
- Undecanal
- Undecanaldehyde
- Undecyl aldehyde
- Undecylaldehyde
- Undecylic aldehyde
- External IDs
- FEMA NO. 3092
- NSC-22578
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.Improve decision support & research outcomes with our structured adverse effects data.- 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 medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Medium-chain aldehydes
- Alternative Parents
- Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Hydrocarbon derivative / Medium-chain aldehyde / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- fatty aldehyde (CHEBI:46202) / Fatty aldehydes (LMFA06000064)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B6P0A9PSHN
- CAS number
- 112-44-7
- InChI Key
- KMPQYAYAQWNLME-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
- IUPAC Name
- undecanal
- SMILES
- [H]C(=O)CCCCCCCCCC
References
- Synthesis Reference
Dieter Reinehr, Josef Pfeifer, "Substituted 11-amino-undeca-4,8-dienal and 11-amino-undecanal derivatives and processes for their preparation." U.S. Patent US4277621, issued February, 1963.
US4277621- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0030941
- PubChem Compound
- 8186
- PubChem Substance
- 46505996
- ChemSpider
- 7894
- ChEBI
- 46202
- ChEMBL
- CHEMBL1236576
- ZINC
- ZINC000001595727
- PDBe Ligand
- UNA
- Wikipedia
- Undecanal
- PDB Entries
- 1e02 / 1gt4
Clinical Trials
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
Property Value Source Water Solubility 0.00201 mg/mL ALOGPS logP 4.98 ALOGPS logP 3.88 Chemaxon logS -4.9 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 9 Chemaxon Refractivity 53.15 m3·mol-1 Chemaxon Polarizability 22.77 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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)
- Not Available
- Spectra
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52