Ethyl brassylate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl brassylate |
| CAS number | 105-95-3 |
| COE number | 10571 |
| JECFA number | 626 |
| Flavouring type | substances |
| FL No. | 09.533 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61014 |
| IUPAC Name | 1,4-dioxacycloheptadecane-5,17-dione |
| InChI | InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 |
| InChI Key | XRHCAGNSDHCHFJ-UHFFFAOYSA-N |
| Canonical SMILES | C1CCCCCC(=O)OCCOC(=O)CCCCC1 |
| Molecular Formula | C15H26O4 |
| Wikipedia | ethylene brassylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.369 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 237.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 A A A A C A C g g A I A 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 B A B I A A A A C A A A E A A A C A A G I 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 | 52.6 |
| Monoisotopic Mass | 270.183 |
| Exact Mass | 270.183 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9313 |
| Human Intestinal Absorption | HIA+ | 0.8015 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7324 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9129 |
| Non-inhibitor | 0.9853 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8597 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8361 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8811 |
| CYP450 2D6 Substrate | Non-substrate | 0.8666 |
| CYP450 3A4 Substrate | Non-substrate | 0.7142 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9321 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9480 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8955 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9923 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9516 |
| Non-inhibitor | 0.9632 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9216 |
| Fish Toxicity | Low FHMT | 0.7052 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7083 |
| Honey Bee Toxicity | High HBT | 0.6317 |
| Biodegradation | Ready biodegradable | 0.7304 |
| Acute Oral Toxicity | IV | 0.5138 |
| Carcinogenicity (Three-class) | Non-required | 0.6419 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8163 | LogS |
| Caco-2 Permeability | 0.7199 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6159 | LD50, mol/kg |
| Fish Toxicity | 2.3860 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7053 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Macrolides and analogues |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Macrolides and analogues |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Macrolide - Dicarboxylic acid or derivatives - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - 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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
From ClassyFire