ISOBUTYL ACRYLATE
General Information
| Mainterm | ISOBUTYL ACRYLATE |
| CAS Reg.No.(or other ID) | 106-63-8 |
| Regnum |
175.105 176.180 177.1330 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7819 |
| IUPAC Name | 2-methylpropyl prop-2-enoate |
| InChI | InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3 |
| InChI Key | CFVWNXQPGQOHRJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)C=C |
| Molecular Formula | C7H12O2 |
| Wikipedia | isobutyl acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| 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 Q C 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 | 128.084 |
| Exact Mass | 128.084 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.6959 |
| P-glycoprotein Substrate | Non-substrate | 0.7832 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8650 |
| Non-inhibitor | 0.8610 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9093 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6631 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8457 |
| CYP450 2D6 Substrate | Non-substrate | 0.9100 |
| CYP450 3A4 Substrate | Non-substrate | 0.6487 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7930 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9516 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9060 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9433 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8766 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9789 |
| Non-inhibitor | 0.9762 | |
| AMES Toxicity | Non AMES toxic | 0.9597 |
| Carcinogens | Carcinogens | 0.7211 |
| Fish Toxicity | High FHMT | 0.9779 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9200 |
| Honey Bee Toxicity | High HBT | 0.8509 |
| Biodegradation | Ready biodegradable | 0.8249 |
| Acute Oral Toxicity | IV | 0.7685 |
| Carcinogenicity (Three-class) | Non-required | 0.4811 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2727 | LogS |
| Caco-2 Permeability | 1.4366 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3400 | LD50, mol/kg |
| Fish Toxicity | 0.1970 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1657 | 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