This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Undecanoic acid
- DrugBank Accession Number
- DB16857
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Undecanoic acid (DB16857)
- Weight
- Average: 186.295
Monoisotopic: 186.161979948 - Chemical Formula
- C11H22O2
- Synonyms
- Hendecanoic acid
- Undecanoate
- Undecoic acid
- Undecylic acid
- External IDs
- FEMA NO. 3245
- NSC-7885
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. 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
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 138ON3IIQG
- CAS number
- 112-37-8
- InChI Key
- ZDPHROOEEOARMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
- IUPAC Name
- undecanoic acid
- SMILES
- CCCCCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000947
- KEGG Compound
- C17715
- ChemSpider
- 7888
- BindingDB
- 50511006
- ChEBI
- 32368
- ChEMBL
- CHEMBL108030
- ZINC
- ZINC000001586297
- PDBe Ligand
- 11A
- Wikipedia
- Undecylic_acid
- PDB Entries
- 3pmd / 4tlg / 5knk / 6i8w / 6w8c / 7wpu
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 4 Completed Basic Science Transsexualism 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0228 mg/mL ALOGPS logP 4.49 ALOGPS logP 4.03 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 54.08 m3·mol-1 Chemaxon Polarizability 23.73 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M-H]- 158.0841849 predictedDarkChem Lite v0.1.0 [M-H]- 162.363233 predictedDarkChem Standard v0.1.0 [M-H]- 158.4521849 predictedDarkChem Lite v0.1.0 [M-H]- 157.9382849 predictedDarkChem Lite v0.1.0 [M-H]- 143.99 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+H]+ 147.57591 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.38704 predictedDeepCCS 1.0 (2019)
Drug created at July 25, 2022 19:12 / Updated at December 01, 2022 11:31