METHACRYLOXYACETIC ACID
General Information
| Mainterm | METHACRYLOXYACETIC ACID |
| CAS Reg.No.(or other ID) | 10041-27-7 |
| Regnum |
177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11571805 |
| IUPAC Name | 2-(2-methylprop-2-enoxy)acetic acid |
| InChI | InChI=1S/C6H10O3/c1-5(2)3-9-4-6(7)8/h1,3-4H2,2H3,(H,7,8) |
| InChI Key | KWBYXBYRUHMDAR-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)COCC(=O)O |
| Molecular Formula | C6H10O3 |
| Wikipedia | methacryloxyacetic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 118.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 D A C g g A I C C A A A B g C I A g D S C A I A A A A A A A A A A A B A A A A B B A A A I Q Q C A A A A A A A D I 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 | 46.5 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| 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+ | 0.8804 |
| Human Intestinal Absorption | HIA+ | 0.9249 |
| Caco-2 Permeability | Caco2+ | 0.5119 |
| P-glycoprotein Substrate | Substrate | 0.5316 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6530 |
| Non-inhibitor | 0.9210 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8890 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6614 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8469 |
| CYP450 2D6 Substrate | Non-substrate | 0.8822 |
| CYP450 3A4 Substrate | Non-substrate | 0.6072 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8854 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9153 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9093 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9226 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9554 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9633 |
| Non-inhibitor | 0.9039 | |
| AMES Toxicity | Non AMES toxic | 0.9389 |
| Carcinogens | Non-carcinogens | 0.6079 |
| Fish Toxicity | High FHMT | 0.7492 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7856 |
| Honey Bee Toxicity | High HBT | 0.7326 |
| Biodegradation | Ready biodegradable | 0.8999 |
| Acute Oral Toxicity | III | 0.4750 |
| Carcinogenicity (Three-class) | Non-required | 0.6441 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8648 | LogS |
| Caco-2 Permeability | 0.8030 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1097 | LD50, mol/kg |
| Fish Toxicity | 1.6276 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3522 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Monocarboxylic 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
From ClassyFire