Polyglycolic acid
General Information
| Mainterm | Polyglycolic acid |
| CAS Reg.No.(or other ID) | 26124-68-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 757 |
| IUPAC Name | 2-hydroxyacetic acid |
| InChI | InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) |
| InChI Key | AEMRFAOFKBGASW-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)O)O |
| Molecular Formula | C2H4O3 |
| Wikipedia | Polyglycolide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 76.051 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 40.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A A C g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A B A A A A B E A A A A A A A A A A A A A A B 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 | 57.5 |
| Monoisotopic Mass | 76.016 |
| Exact Mass | 76.016 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6510 |
| Human Intestinal Absorption | HIA+ | 0.8930 |
| Caco-2 Permeability | Caco2- | 0.7739 |
| P-glycoprotein Substrate | Non-substrate | 0.7721 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9760 |
| Non-inhibitor | 0.9877 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9549 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7416 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8584 |
| CYP450 2D6 Substrate | Non-substrate | 0.9123 |
| CYP450 3A4 Substrate | Non-substrate | 0.8096 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9635 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9736 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9756 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9693 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9890 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9917 |
| Non-inhibitor | 0.9585 | |
| AMES Toxicity | Non AMES toxic | 0.9556 |
| Carcinogens | Non-carcinogens | 0.6589 |
| Fish Toxicity | Low FHMT | 0.6438 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9866 |
| Honey Bee Toxicity | High HBT | 0.6100 |
| Biodegradation | Ready biodegradable | 0.9398 |
| Acute Oral Toxicity | III | 0.7963 |
| Carcinogenicity (Three-class) | Non-required | 0.7715 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.1181 | LogS |
| Caco-2 Permeability | 0.2040 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5594 | LD50, mol/kg |
| Fish Toxicity | 2.5719 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3677 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Alpha hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydroxy acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen 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 alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. |
From ClassyFire