DIGLYCOLIC ACID
General Information
| Mainterm | DIGLYCOLIC ACID |
| CAS Reg.No.(or other ID) | 110-99-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8088 |
| IUPAC Name | 2-(carboxymethoxy)acetic acid |
| InChI | InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) |
| InChI Key | QEVGZEDELICMKH-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)O)OCC(=O)O |
| Molecular Formula | C4H6O5 |
| Wikipedia | diglycolic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.087 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A A C g g A I A 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 B A A A A B A A A A A A Q C A A A A A A A D 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 | 83.8 |
| Monoisotopic Mass | 134.022 |
| Exact Mass | 134.022 |
| XLogP3 | None |
| XLogP3-AA | -0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8173 |
| Human Intestinal Absorption | HIA- | 0.5423 |
| Caco-2 Permeability | Caco2- | 0.7326 |
| P-glycoprotein Substrate | Non-substrate | 0.5931 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9376 |
| Non-inhibitor | 0.8755 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9219 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8190 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8558 |
| CYP450 2D6 Substrate | Non-substrate | 0.9061 |
| CYP450 3A4 Substrate | Non-substrate | 0.7454 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9449 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9516 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9747 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9841 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9833 |
| Non-inhibitor | 0.9493 | |
| AMES Toxicity | Non AMES toxic | 0.8168 |
| Carcinogens | Non-carcinogens | 0.7143 |
| Fish Toxicity | Low FHMT | 0.5681 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9819 |
| Honey Bee Toxicity | High HBT | 0.5770 |
| Biodegradation | Ready biodegradable | 0.7615 |
| Acute Oral Toxicity | III | 0.8312 |
| Carcinogenicity (Three-class) | Non-required | 0.7151 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7884 | LogS |
| Caco-2 Permeability | 0.0459 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3966 | LD50, mol/kg |
| Fish Toxicity | 2.5537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5170 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire