VALERIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | PENTANOIC ACID |
| CAS number: | 109-52-4 |
| COE number: | 7 |
| JECFA number: | 90 |
| FEMA number: | 3101 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | N |
| Report: | TRS 884-JECFA 49/29 |
| Tox Monograph: | FAS 40-JECFA 49/147 |
| Specification: | COMPENDIUM ADDENDUM 5/FNP 52 Add.5/212 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7991 |
| IUPAC Name | pentanoic acid |
| InChI | InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) |
| InChI Key | NQPDZGIKBAWPEJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)O |
| Molecular Formula | C5H10O2 |
| Wikipedia | valeric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 59.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A C A g A A C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A C I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9636 |
| Human Intestinal Absorption | HIA+ | 0.9898 |
| Caco-2 Permeability | Caco2+ | 0.7598 |
| P-glycoprotein Substrate | Non-substrate | 0.6725 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9692 |
| Non-inhibitor | 0.9803 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9384 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5484 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7575 |
| CYP450 2D6 Substrate | Non-substrate | 0.9018 |
| CYP450 3A4 Substrate | Non-substrate | 0.7201 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7049 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9059 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9396 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9653 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9713 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9621 |
| Non-inhibitor | 0.9607 | |
| AMES Toxicity | Non AMES toxic | 0.9622 |
| Carcinogens | Non-carcinogens | 0.6152 |
| Fish Toxicity | High FHMT | 0.7177 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8153 |
| Honey Bee Toxicity | High HBT | 0.6987 |
| Biodegradation | Ready biodegradable | 0.9322 |
| Acute Oral Toxicity | III | 0.7732 |
| Carcinogenicity (Three-class) | Non-required | 0.7112 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0568 | LogS |
| Caco-2 Permeability | 1.5044 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5194 | LD50, mol/kg |
| Fish Toxicity | 2.6457 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3949 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Straight chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| 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. |
From ClassyFire
Targets
- General Function:
- Hydrolase activity
- Gene Name:
- cumD
- Uniprot ID:
- P96965
- Molecular Weight:
- 31489.385 Da
From T3DB