ALLYL METHACRYLATE
General Information
| Mainterm | ALLYL METHACRYLATE |
| CAS Reg.No.(or other ID) | 96-05-9 |
| Regnum |
175.105 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7274 |
| IUPAC Name | prop-2-enyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3 |
| InChI Key | FBCQUCJYYPMKRO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)OCC=C |
| Molecular Formula | C7H10O2 |
| Wikipedia | allyl methacrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 136.0 |
| 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 A A A A D A C g g A I C C A A A B A C I A i D S C A A A A A A A A A A I A A E A A E A A B A A A I Q A C A A A A A A A A I 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 126.068 |
| Exact Mass | 126.068 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9478 |
| Human Intestinal Absorption | HIA+ | 0.9784 |
| Caco-2 Permeability | Caco2+ | 0.6432 |
| P-glycoprotein Substrate | Non-substrate | 0.7664 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8119 |
| Non-inhibitor | 0.8775 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8575 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6398 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8660 |
| CYP450 2D6 Substrate | Non-substrate | 0.9168 |
| CYP450 3A4 Substrate | Non-substrate | 0.6445 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8007 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9201 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9517 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9039 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9295 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7011 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9338 |
| Non-inhibitor | 0.9592 | |
| AMES Toxicity | Non AMES toxic | 0.8874 |
| Carcinogens | Carcinogens | 0.6209 |
| Fish Toxicity | High FHMT | 0.7788 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7298 |
| Honey Bee Toxicity | High HBT | 0.8677 |
| Biodegradation | Ready biodegradable | 0.9594 |
| Acute Oral Toxicity | II | 0.7653 |
| Carcinogenicity (Three-class) | Non-required | 0.5405 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1109 | LogS |
| Caco-2 Permeability | 1.2239 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1565 | LD50, mol/kg |
| Fish Toxicity | 0.1210 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8021 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters |
| Direct Parent | Enoate esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enoate ester - Monocarboxylic acid or derivatives - 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 enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. |
From ClassyFire