ISOPROPYL ACRYLATE
General Information
| Mainterm | ISOPROPYL ACRYLATE |
| CAS Reg.No.(or other ID) | 689-12-3 |
| Regnum |
177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12716 |
| IUPAC Name | propan-2-yl prop-2-enoate |
| InChI | InChI=1S/C6H10O2/c1-4-6(7)8-5(2)3/h4-5H,1H2,2-3H3 |
| InChI Key | LYBIZMNPXTXVMV-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)OC(=O)C=C |
| Molecular Formula | C6H10O2 |
| Wikipedia | isopropyl acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 94.7 |
| 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 C B S g g A I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A 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 | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6481 |
| P-glycoprotein Substrate | Non-substrate | 0.8001 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7998 |
| Non-inhibitor | 0.9236 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9259 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7065 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8453 |
| CYP450 2D6 Substrate | Non-substrate | 0.9283 |
| CYP450 3A4 Substrate | Non-substrate | 0.6480 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8517 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8975 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9640 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8585 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9290 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8618 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9721 | |
| AMES Toxicity | Non AMES toxic | 0.9198 |
| Carcinogens | Carcinogens | 0.7119 |
| Fish Toxicity | High FHMT | 0.9305 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7504 |
| Honey Bee Toxicity | High HBT | 0.8936 |
| Biodegradation | Ready biodegradable | 0.8110 |
| Acute Oral Toxicity | III | 0.7474 |
| Carcinogenicity (Three-class) | Non-required | 0.6305 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1496 | LogS |
| Caco-2 Permeability | 1.3136 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5760 | LD50, mol/kg |
| Fish Toxicity | 1.6272 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6157 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Acrylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acrylic acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid 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 acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). |
From ClassyFire