P-TOLYL 3-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | P-TOLYL 3-METHYLBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 55066-56-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62092 |
| IUPAC Name | (4-methylphenyl) 3-methylbutanoate |
| InChI | InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 |
| InChI Key | MVDPTWHTUYDLTL-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)OC(=O)CC(C)C |
| Molecular Formula | C12H16O2 |
| Wikipedia | p-cresyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 Q S A m A A y D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J j K E M R q C O i C k w B E I q A e A w A A O I A A A A A A A A A B 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 | 192.115 |
| Exact Mass | 192.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9425 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8512 |
| P-glycoprotein Substrate | Non-substrate | 0.7230 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7949 |
| Non-inhibitor | 0.9307 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9006 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8738 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7961 |
| CYP450 2D6 Substrate | Non-substrate | 0.7948 |
| CYP450 3A4 Substrate | Non-substrate | 0.5137 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6551 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8949 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8347 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9639 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8445 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9151 |
| Non-inhibitor | 0.9525 | |
| AMES Toxicity | Non AMES toxic | 0.9083 |
| Carcinogens | Non-carcinogens | 0.6073 |
| Fish Toxicity | High FHMT | 0.9439 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9523 |
| Honey Bee Toxicity | High HBT | 0.8801 |
| Biodegradation | Ready biodegradable | 0.5918 |
| Acute Oral Toxicity | III | 0.8506 |
| Carcinogenicity (Three-class) | Non-required | 0.5423 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8802 | LogS |
| Caco-2 Permeability | 1.4194 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6663 | LD50, mol/kg |
| Fish Toxicity | 0.2819 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0806 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Toluene - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - 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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire