2-ACETAMIDOETHANOL
General Information
| Mainterm | 2-ACETAMIDOETHANOL |
| CAS Reg.No.(or other ID) | 142-26-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8880 |
| IUPAC Name | N-(2-hydroxyethyl)acetamide |
| InChI | InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7) |
| InChI Key | PVCJKHHOXFKFRP-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)NCCO |
| Molecular Formula | C4H9NO2 |
| Wikipedia | acetic monoethanolamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 103.121 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 62.7 |
| 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 A A D h g A Y C A A L A A g A I A A E Q E A A A A A A A A A A A A I A I A A A C E A A A A A A A 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 | 49.3 |
| Monoisotopic Mass | 103.063 |
| Exact Mass | 103.063 |
| XLogP3 | None |
| XLogP3-AA | -1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9477 |
| Human Intestinal Absorption | HIA+ | 0.9407 |
| Caco-2 Permeability | Caco2+ | 0.5176 |
| P-glycoprotein Substrate | Non-substrate | 0.5887 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9466 |
| Non-inhibitor | 0.9746 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8818 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5862 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7718 |
| CYP450 2D6 Substrate | Non-substrate | 0.7029 |
| CYP450 3A4 Substrate | Non-substrate | 0.7002 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5282 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9626 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9745 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9667 |
| Non-inhibitor | 0.9279 | |
| AMES Toxicity | Non AMES toxic | 0.7316 |
| Carcinogens | Non-carcinogens | 0.8161 |
| Fish Toxicity | Low FHMT | 0.9624 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9946 |
| Honey Bee Toxicity | Low HBT | 0.7496 |
| Biodegradation | Ready biodegradable | 0.8887 |
| Acute Oral Toxicity | IV | 0.6346 |
| Carcinogenicity (Three-class) | Non-required | 0.6656 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1021 | LogS |
| Caco-2 Permeability | 0.9246 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.6146 | LD50, mol/kg |
| Fish Toxicity | 3.0370 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4809 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboximidic acids and derivatives |
| Subclass | Carboximidic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboximidic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). |
From ClassyFire