HEXADECYL LACTATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | HEXADECYL LACTATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 35274-05-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 37098 |
| IUPAC Name | hexadecyl 2-hydroxypropanoate |
| InChI | InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18,20H,3-17H2,1-2H3 |
| InChI Key | WUKXMJCZWYUIRZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCOC(=O)C(C)O |
| Molecular Formula | C19H38O3 |
| Wikipedia | cetyl lactate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.51 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 17 |
| Complexity | 241.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 B S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A I A A A A C A A A E A A A D A A G A w 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 = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 314.282 |
| Exact Mass | 314.282 |
| XLogP3 | None |
| XLogP3-AA | 7.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9619 |
| Human Intestinal Absorption | HIA+ | 0.9694 |
| Caco-2 Permeability | Caco2+ | 0.7267 |
| P-glycoprotein Substrate | Non-substrate | 0.5936 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8774 |
| Non-inhibitor | 0.7153 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8585 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8258 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8469 |
| CYP450 2D6 Substrate | Non-substrate | 0.8895 |
| CYP450 3A4 Substrate | Non-substrate | 0.5726 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6864 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8654 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9123 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8407 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.7255 | |
| AMES Toxicity | Non AMES toxic | 0.9391 |
| Carcinogens | Non-carcinogens | 0.5884 |
| Fish Toxicity | High FHMT | 0.6505 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9803 |
| Honey Bee Toxicity | High HBT | 0.7101 |
| Biodegradation | Ready biodegradable | 0.9235 |
| Acute Oral Toxicity | III | 0.6889 |
| Carcinogenicity (Three-class) | Non-required | 0.6916 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1290 | LogS |
| Caco-2 Permeability | 0.9344 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5635 | LD50, mol/kg |
| Fish Toxicity | 1.8904 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8351 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire