GAMMA-OCTALACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GAMMA-OCTALACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-50-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7704 |
| IUPAC Name | 5-butyloxolan-2-one |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3 |
| InChI Key | IPBFYZQJXZJBFQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1CCC(=O)O1 |
| Molecular Formula | C8H14O2 |
| Wikipedia | 4-butyl-gamma-butyrolactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 G K y K C 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 | 142.099 |
| Exact Mass | 142.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9783 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7306 |
| P-glycoprotein Substrate | Non-substrate | 0.6796 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8716 |
| Non-inhibitor | 0.8709 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8282 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5012 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7927 |
| CYP450 2D6 Substrate | Non-substrate | 0.8481 |
| CYP450 3A4 Substrate | Non-substrate | 0.6458 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6366 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8382 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6159 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9058 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7896 |
| Non-inhibitor | 0.9409 | |
| AMES Toxicity | Non AMES toxic | 0.9621 |
| Carcinogens | Non-carcinogens | 0.8584 |
| Fish Toxicity | High FHMT | 0.8153 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7639 |
| Biodegradation | Ready biodegradable | 0.7891 |
| Acute Oral Toxicity | III | 0.8612 |
| Carcinogenicity (Three-class) | Non-required | 0.6541 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8305 | LogS |
| Caco-2 Permeability | 1.3296 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4781 | LD50, mol/kg |
| Fish Toxicity | 1.4708 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2547 | 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