METHYL 4-PHENYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL 4-PHENYLBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2046-17-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 281254 |
| IUPAC Name | methyl 4-phenylbutanoate |
| InChI | InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
| InChI Key | YRYZGVBKMWFWGT-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCCC1=CC=CC=C1 |
| Molecular Formula | C11H14O2 |
| Wikipedia | methyl 4-phenylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 148.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C A m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I I D K A E R C A I A A k g A A I i A e I y L C O 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 | 178.099 |
| Exact Mass | 178.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9806 |
| Caco-2 Permeability | Caco2+ | 0.8418 |
| P-glycoprotein Substrate | Non-substrate | 0.7148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9312 |
| Non-inhibitor | 0.9492 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7844 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6074 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7755 |
| CYP450 2D6 Substrate | Non-substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.6571 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6188 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9170 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9815 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8927 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8849 |
| Non-inhibitor | 0.9427 | |
| AMES Toxicity | Non AMES toxic | 0.9672 |
| Carcinogens | Non-carcinogens | 0.7712 |
| Fish Toxicity | High FHMT | 0.7213 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9706 |
| Honey Bee Toxicity | High HBT | 0.6973 |
| Biodegradation | Ready biodegradable | 0.8069 |
| Acute Oral Toxicity | III | 0.9029 |
| Carcinogenicity (Three-class) | Non-required | 0.6673 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0089 | LogS |
| Caco-2 Permeability | 1.5996 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6053 | LD50, mol/kg |
| Fish Toxicity | 1.3291 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1068 | 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 methyl esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Fatty acid methyl ester - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire