5-hydroxyvaleric acid
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Identification
- Generic Name
- 5-hydroxyvaleric acid
- DrugBank Accession Number
- DB04781
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 118.1311
Monoisotopic: 118.062994186 - Chemical Formula
- C5H10O3
- Synonyms
- 4-oxy-butan-carbonsäure
- 5-hydroxy-pentansäure
- 5-hydroxypentanoic acid
- delta-hydroxypentanoic acid
- delta-hydroxyvaleric acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ADelta-aminolevulinic acid dehydratase inhibitorHumans - 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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Hydroxy fatty acids
- Alternative Parents
- 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 / Hydrocarbon derivative / Hydroxy fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 5-hydroxy monocarboxylic acid, straight-chain fatty acid, omega-hydroxy fatty acid (CHEBI:45564) / Hydroxy fatty acids (LMFA01050010)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H5EVV4LP59
- CAS number
- 13392-69-3
- InChI Key
- PHOJOSOUIAQEDH-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
- IUPAC Name
- 5-hydroxypentanoic acid
- SMILES
- OCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061927
- KEGG Compound
- C02804
- PubChem Compound
- 25945
- PubChem Substance
- 46508916
- ChemSpider
- 24171
- ChEBI
- 45564
- ChEMBL
- CHEMBL1205948
- ZINC
- ZINC000001529525
- PDBe Ligand
- SHO
- PDB Entries
- 1w31
Clinical Trials
- Clinical Trials
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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 243.0 mg/mL ALOGPS logP -0.23 ALOGPS logP -0.07 Chemaxon logS 0.31 ALOGPS pKa (Strongest Acidic) 4.59 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 4 Chemaxon Refractivity 28.4 m3·mol-1 Chemaxon Polarizability 12.18 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9322 Blood Brain Barrier + 0.7966 Caco-2 permeable - 0.581 P-glycoprotein substrate Non-substrate 0.7179 P-glycoprotein inhibitor I Non-inhibitor 0.9806 P-glycoprotein inhibitor II Non-inhibitor 0.962 Renal organic cation transporter Non-inhibitor 0.9123 CYP450 2C9 substrate Non-substrate 0.8293 CYP450 2D6 substrate Non-substrate 0.8988 CYP450 3A4 substrate Non-substrate 0.777 CYP450 1A2 substrate Non-inhibitor 0.8873 CYP450 2C9 inhibitor Non-inhibitor 0.924 CYP450 2D6 inhibitor Non-inhibitor 0.9706 CYP450 2C19 inhibitor Non-inhibitor 0.9614 CYP450 3A4 inhibitor Non-inhibitor 0.9557 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9708 Ames test Non AMES toxic 0.9442 Carcinogenicity Non-carcinogens 0.7908 Biodegradation Ready biodegradable 0.9468 Rat acute toxicity 1.5535 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9635 hERG inhibition (predictor II) Non-inhibitor 0.9344
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-9fd28b02aa714666decf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9200000000-80395e15f2289bbfefc0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00r2-9300000000-4102961e97e596705519 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ac3-9000000000-1c9014e260aaf44f0351 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0532-9000000000-cc258a57f5cb622e4ef5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9000000000-59fb761e35d090eac964 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-13843dccfb37a1c5b647 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.6696822 predictedDarkChem Lite v0.1.0 [M-H]- 123.7803822 predictedDarkChem Lite v0.1.0 [M-H]- 136.02211 predictedDeepCCS 1.0 (2019) [M+H]+ 122.6238822 predictedDarkChem Lite v0.1.0 [M+H]+ 125.9296822 predictedDarkChem Lite v0.1.0 [M+H]+ 138.78201 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.5889822 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.6120822 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.11919 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDelta-aminolevulinic acid dehydratase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes an early step in the biosynthesis of tetrapyrroles. Binds two molecules of 5-aminolevulinate per subunit, each at a distinct site, and catalyzes their condensation to form porphobilinogen
- Specific Function
- catalytic activity
- Gene Name
- ALAD
- Uniprot ID
- P13716
- Uniprot Name
- Delta-aminolevulinic acid dehydratase
- Molecular Weight
- 36294.485 Da
References
- Erskine PT, Coates L, Newbold R, Brindley AA, Stauffer F, Beaven GD, Gill R, Coker A, Wood SP, Warren MJ, Shoolingin-Jordan PM, Neier R, Cooper JB: Structure of yeast 5-aminolaevulinic acid dehydratase complexed with the inhibitor 5-hydroxylaevulinic acid. Acta Crystallogr D Biol Crystallogr. 2005 Sep;61(Pt 9):1222-6. Epub 2005 Aug 16. [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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 11, 2007 17:49 / Updated at August 26, 2024 19:22