PIPERONYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PIPERONYL ISOBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5461-08-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62580 |
| IUPAC Name | 1,3-benzodioxol-5-ylmethyl 2-methylpropanoate |
| InChI | InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3 |
| InChI Key | RQULTIASPCVEFO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OCC1=CC2=C(C=C1)OCO2 |
| Molecular Formula | C12H14O4 |
| Wikipedia | piperonyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 251.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A G g A A A A A A D Q S g m A M 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 i I g d J i K E M R q i M C I k w B E O q A f A 4 D w O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 44.8 |
| Monoisotopic Mass | 222.089 |
| Exact Mass | 222.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9466 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2+ | 0.6138 |
| P-glycoprotein Substrate | Non-substrate | 0.5723 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6638 |
| Inhibitor | 0.7344 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8361 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7581 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8736 |
| CYP450 2D6 Substrate | Non-substrate | 0.8695 |
| CYP450 3A4 Substrate | Non-substrate | 0.5489 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9068 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7915 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5087 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8354 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7784 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8853 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9779 |
| Non-inhibitor | 0.8920 | |
| AMES Toxicity | Non AMES toxic | 0.6347 |
| Carcinogens | Non-carcinogens | 0.8069 |
| Fish Toxicity | High FHMT | 0.8803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9138 |
| Honey Bee Toxicity | High HBT | 0.7512 |
| Biodegradation | Ready biodegradable | 0.5968 |
| Acute Oral Toxicity | III | 0.7612 |
| Carcinogenicity (Three-class) | Warning | 0.4602 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0010 | LogS |
| Caco-2 Permeability | 1.0334 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1723 | LD50, mol/kg |
| Fish Toxicity | 1.0085 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2370 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
From ClassyFire