GLYCERYL 5-HYDROXYDECANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GLYCERYL 5-HYDROXYDECANOATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 26446-31-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463954 |
| IUPAC Name | 2,3-dihydroxypropyl 5-hydroxydecanoate |
| InChI | InChI=1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3 |
| InChI Key | ILJDYMFZBMWGGZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(CCCC(=O)OCC(CO)O)O |
| Molecular Formula | C13H26O5 |
| Wikipedia | glyceryl 1-(5-hydroxydecanoate) |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.346 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 12 |
| Complexity | 208.0 |
| 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 C A A A C B S g g A I C C A A A B 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 B E B I A A A A C Q A A F A A A D A A G I 7 K z 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 | 87.0 |
| Monoisotopic Mass | 262.178 |
| Exact Mass | 262.178 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.5961 |
| Human Intestinal Absorption | HIA+ | 0.8771 |
| Caco-2 Permeability | Caco2- | 0.6237 |
| P-glycoprotein Substrate | Substrate | 0.6340 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8743 |
| Non-inhibitor | 0.7715 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9038 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8009 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8318 |
| CYP450 3A4 Substrate | Non-substrate | 0.6471 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6339 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8752 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9030 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8492 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8479 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9501 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9679 |
| Non-inhibitor | 0.6100 | |
| AMES Toxicity | Non AMES toxic | 0.9208 |
| Carcinogens | Non-carcinogens | 0.8057 |
| Fish Toxicity | High FHMT | 0.9052 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9917 |
| Honey Bee Toxicity | High HBT | 0.6278 |
| Biodegradation | Ready biodegradable | 0.9354 |
| Acute Oral Toxicity | IV | 0.7652 |
| Carcinogenicity (Three-class) | Non-required | 0.7088 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9846 | LogS |
| Caco-2 Permeability | 0.0219 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9340 | LD50, mol/kg |
| Fish Toxicity | 2.6553 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8410 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - 1-acyl-sn-glycerol - Monoradylglycerol - Monoacylglycerol - Fatty acid ester - Glycerolipid - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire