GAMMA-VALEROLACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GAMMA-VALEROLACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 108-29-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7921 |
| IUPAC Name | 5-methyloxolan-2-one |
| InChI | InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 |
| InChI Key | GAEKPEKOJKCEMS-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(=O)O1 |
| Molecular Formula | C5H8O2 |
| Wikipedia | gamma-Valerolactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 88.1 |
| 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 S 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 A A A A C B S g g A I C C A A A B A 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 C A A A E A A A A A A C K 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 | 26.3 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.7185 |
| P-glycoprotein Substrate | Non-substrate | 0.7589 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8887 |
| Non-inhibitor | 0.9643 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8232 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5212 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8475 |
| CYP450 3A4 Substrate | Non-substrate | 0.5951 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6637 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7827 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9674 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9673 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9161 |
| Non-inhibitor | 0.9594 | |
| AMES Toxicity | Non AMES toxic | 0.9624 |
| Carcinogens | Non-carcinogens | 0.8875 |
| Fish Toxicity | Low FHMT | 0.8026 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8905 |
| Honey Bee Toxicity | High HBT | 0.7481 |
| Biodegradation | Ready biodegradable | 0.9592 |
| Acute Oral Toxicity | IV | 0.6346 |
| Carcinogenicity (Three-class) | Non-required | 0.5640 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1137 | LogS |
| Caco-2 Permeability | 1.4343 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0872 | LD50, mol/kg |
| Fish Toxicity | 2.3797 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4446 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire