Identification
- Generic Name
- 12-Hydroxydodecanoic Acid
- DrugBank Accession Number
- DB03704
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 12-Hydroxydodecanoic Acid (DB03704)
- Weight
- Average: 216.3172
Monoisotopic: 216.172544634 - Chemical Formula
- C12H24O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase class-3 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
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Medium-chain hydroxy acids and derivatives
- Direct Parent
- Medium-chain hydroxy acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Hydroxy fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative / Hydroxy fatty acid / Medium-chain fatty acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- medium-chain fatty acid, omega-hydroxy fatty acid (CHEBI:39567) / Hydroxy fatty acids (C08317) / Hydroxy fatty acids (LMFA01050039)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SUH3LR2K9D
- CAS number
- 505-95-3
- InChI Key
- ZDHCZVWCTKTBRY-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
- IUPAC Name
- 12-hydroxydodecanoic acid
- SMILES
- OCCCCCCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002059
- KEGG Compound
- C08317
- PubChem Compound
- 79034
- PubChem Substance
- 46507831
- ChemSpider
- 71366
- ChEBI
- 39567
- ChEMBL
- CHEMBL55068
- ZINC
- ZINC000001531061
- PDBe Ligand
- 12H
- PDB Entries
- 1m6w / 5fyg / 8hge
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 0.214 mg/mL ALOGPS logP 3.5 ALOGPS logP 3.04 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 4.95 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 60.61 m3·mol-1 Chemaxon Polarizability 26.85 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9418 Blood Brain Barrier + 0.7144 Caco-2 permeable - 0.5855 P-glycoprotein substrate Non-substrate 0.7351 P-glycoprotein inhibitor I Non-inhibitor 0.9791 P-glycoprotein inhibitor II Non-inhibitor 0.9252 Renal organic cation transporter Non-inhibitor 0.8989 CYP450 2C9 substrate Non-substrate 0.8418 CYP450 2D6 substrate Non-substrate 0.8931 CYP450 3A4 substrate Non-substrate 0.7786 CYP450 1A2 substrate Non-inhibitor 0.9088 CYP450 2C9 inhibitor Non-inhibitor 0.9043 CYP450 2D6 inhibitor Non-inhibitor 0.9707 CYP450 2C19 inhibitor Non-inhibitor 0.9622 CYP450 3A4 inhibitor Non-inhibitor 0.9543 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9759 Ames test Non AMES toxic 0.9486 Carcinogenicity Non-carcinogens 0.7964 Biodegradation Ready biodegradable 0.9364 Rat acute toxicity 1.3311 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9462 hERG inhibition (predictor II) Non-inhibitor 0.9276
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.0663739 predictedDarkChem Lite v0.1.0 [M-H]- 163.9528739 predictedDarkChem Lite v0.1.0 [M-H]- 168.8491739 predictedDarkChem Lite v0.1.0 [M-H]- 147.49236 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5475739 predictedDarkChem Lite v0.1.0 [M+H]+ 164.6966739 predictedDarkChem Lite v0.1.0 [M+H]+ 169.5696739 predictedDarkChem Lite v0.1.0 [M+H]+ 151.51561 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.9159739 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.8469739 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.6276739 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.44357 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
- Gene Name
- ADH5
- Uniprot ID
- P11766
- Uniprot Name
- Alcohol dehydrogenase class-3
- Molecular Weight
- 39723.945 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