Identification
- Generic Name
- N-Valeric Acid
- DrugBank Accession Number
- DB02406
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Valeric Acid (DB02406)
- Weight
- Average: 102.1317
Monoisotopic: 102.068079564 - Chemical Formula
- C5H10O2
- Synonyms
- Not Available
- External IDs
- FEMA NO. 3101
- NSC-406833
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
Target Actions Organism U2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase Not Available Pseudomonas fluorescens - 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Straight chain fatty acids
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound / Straight chain fatty acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- straight-chain saturated fatty acid, short-chain fatty acid (CHEBI:17418) / Straight chain fatty acids, Saturated fatty acids (C00803) / Straight chain fatty acids (LMFA01010005)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GZK92PJM7B
- CAS number
- 109-52-4
- InChI Key
- NQPDZGIKBAWPEJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
- IUPAC Name
- pentanoic acid
- SMILES
- CCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000892
- KEGG Compound
- C00803
- PubChem Compound
- 7991
- PubChem Substance
- 46506373
- ChemSpider
- 7701
- ChEBI
- 17418
- ChEMBL
- CHEMBL268736
- ZINC
- ZINC000031500905
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- LEA
- RxList
- RxList Drug Page
- PDB Entries
- 1uk8 / 1vwi / 1vwj / 1vwk / 1vwl / 1vwq / 1vwr / 3i3f / 5aoc / 5h9i … show 3 more
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) -34 °C PhysProp boiling point (°C) 186.1 °C PhysProp water solubility 2.4E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.39 HANSCH,C ET AL. (1995) pKa 4.84 (at 25 °C) DEAN,JA (1987) - Predicted Properties
Property Value Source Water Solubility 40.3 mg/mL ALOGPS logP 1.34 ALOGPS logP 1.37 Chemaxon logS -0.4 ALOGPS pKa (Strongest Acidic) 5.01 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 3 Chemaxon Refractivity 26.47 m3·mol-1 Chemaxon Polarizability 11.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9898 Blood Brain Barrier + 0.9636 Caco-2 permeable + 0.7598 P-glycoprotein substrate Non-substrate 0.6725 P-glycoprotein inhibitor I Non-inhibitor 0.9692 P-glycoprotein inhibitor II Non-inhibitor 0.9803 Renal organic cation transporter Non-inhibitor 0.9384 CYP450 2C9 substrate Non-substrate 0.7575 CYP450 2D6 substrate Non-substrate 0.9018 CYP450 3A4 substrate Non-substrate 0.7201 CYP450 1A2 substrate Inhibitor 0.7049 CYP450 2C9 inhibitor Non-inhibitor 0.9059 CYP450 2D6 inhibitor Non-inhibitor 0.946 CYP450 2C19 inhibitor Non-inhibitor 0.9396 CYP450 3A4 inhibitor Non-inhibitor 0.9653 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9713 Ames test Non AMES toxic 0.9622 Carcinogenicity Non-carcinogens 0.6152 Biodegradation Ready biodegradable 0.9322 Rat acute toxicity 1.5194 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9621 hERG inhibition (predictor II) Non-inhibitor 0.9607
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Pseudomonas fluorescens
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity
- Specific Function
- Not Available
- Gene Name
- cumD
- Uniprot ID
- P96965
- Uniprot Name
- 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase
- Molecular Weight
- 31489.385 Da
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16