VINYL BUTYRATE
General Information
| Mainterm | VINYL BUTYRATE |
| CAS Reg.No.(or other ID) | 123-20-6 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31247 |
| IUPAC Name | ethenyl butanoate |
| InChI | InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3 |
| InChI Key | MEGHWIAOTJPCHQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC=C |
| Molecular Formula | C6H10O2 |
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 | 4 |
| Complexity | 86.5 |
| 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 A C g g A I C C A A A B A C I A A C S C A A A C A A A A A A I A A E A A A A A A B A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.7565 |
| P-glycoprotein Substrate | Non-substrate | 0.7674 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8075 |
| Non-inhibitor | 0.9058 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9237 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7478 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8260 |
| CYP450 2D6 Substrate | Non-substrate | 0.9138 |
| CYP450 3A4 Substrate | Non-substrate | 0.7007 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9018 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9532 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8354 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9152 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8516 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8971 |
| Non-inhibitor | 0.9717 | |
| AMES Toxicity | Non AMES toxic | 0.8166 |
| Carcinogens | Carcinogens | 0.6156 |
| Fish Toxicity | High FHMT | 0.9391 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.8169 |
| Biodegradation | Ready biodegradable | 0.8895 |
| Acute Oral Toxicity | IV | 0.6297 |
| Carcinogenicity (Three-class) | Warning | 0.4781 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6400 | LogS |
| Caco-2 Permeability | 1.4126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2238 | LD50, mol/kg |
| Fish Toxicity | 0.1825 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2550 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Enol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire