Propanamide, 2-hydroxy-N-(2-hydroxyethyl)-.
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Propanamide, 2-hydroxy-N-(2-hydroxyethyl)-. |
| CAS number | 5422-34-4 |
| JECFA number | 1774 |
| Flavouring type | substances |
| FL No. | 16.103 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 95457 |
| IUPAC Name | 2-hydroxy-N-(2-hydroxyethyl)propanamide |
| InChI | InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9) |
| InChI Key | RZCHTMXTKQHYDT-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)NCCO)O |
| Molecular Formula | C5H11NO3 |
| Wikipedia | N-lactoyl ethanolamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 133.147 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 94.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H g A Q C A A A C B T h g A Y C A A L A A g A I A A E Q E A I A A A A A A A A A A I F I A A A C E A A A A A A E A A A A F g C Q 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 = = |
| Topological Polar Surface Area | 69.6 |
| Monoisotopic Mass | 133.074 |
| Exact Mass | 133.074 |
| XLogP3 | None |
| XLogP3-AA | -1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8473 |
| Human Intestinal Absorption | HIA+ | 0.9029 |
| Caco-2 Permeability | Caco2- | 0.6502 |
| P-glycoprotein Substrate | Non-substrate | 0.5609 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9096 |
| Non-inhibitor | 0.8544 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8897 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7035 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7835 |
| CYP450 2D6 Substrate | Non-substrate | 0.7433 |
| CYP450 3A4 Substrate | Non-substrate | 0.6294 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8006 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8916 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9028 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9507 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9182 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9833 |
| Non-inhibitor | 0.8560 | |
| AMES Toxicity | AMES toxic | 0.8398 |
| Carcinogens | Non-carcinogens | 0.8546 |
| Fish Toxicity | Low FHMT | 0.9926 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9878 |
| Honey Bee Toxicity | Low HBT | 0.7564 |
| Biodegradation | Ready biodegradable | 0.8868 |
| Acute Oral Toxicity | IV | 0.5361 |
| Carcinogenicity (Three-class) | Non-required | 0.7240 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0435 | LogS |
| Caco-2 Permeability | 0.4866 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0562 | LD50, mol/kg |
| Fish Toxicity | 3.3420 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4120 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Alkanolamines - 1,2-aminoalcohols |
| Direct Parent | N-acylethanolamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acylethanolamine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. |
From ClassyFire