PINOCARVYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PINOCARVYL ISOBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 929116-08-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73425516 |
| IUPAC Name | (6,6-dimethyl-4-methylidene-3-bicyclo[3.1.1]heptanyl) 2-methylpropanoate |
| InChI | InChI=1S/C14H22O2/c1-8(2)13(15)16-12-7-10-6-11(9(12)3)14(10,4)5/h8,10-12H,3,6-7H2,1-2,4-5H3 |
| InChI Key | NXVQAQVFYPAUGZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC1CC2CC(C1=C)C2(C)C |
| Molecular Formula | C14H22O2 |
| Wikipedia | pinocarvyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.328 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 328.0 |
| 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 B g A A A A A A A w Y A A A A A A A A A A A A A A A G g A A A A A A D x S g g A I C C A A A B A C I A g D S C A A A A A A g A A A A A A E A A A g A B A I A I Q A C A A A E g A A A I A G A w P A P g A A A A A A A A A B A A A I A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 222.162 |
| Exact Mass | 222.162 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.6466 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7438 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8602 |
| Non-inhibitor | 0.8656 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7781 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7657 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8576 |
| CYP450 2D6 Substrate | Non-substrate | 0.8755 |
| CYP450 3A4 Substrate | Substrate | 0.6842 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8430 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6775 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7464 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7600 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9554 |
| Non-inhibitor | 0.9283 | |
| AMES Toxicity | Non AMES toxic | 0.8497 |
| Carcinogens | Non-carcinogens | 0.7602 |
| Fish Toxicity | High FHMT | 0.9853 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9782 |
| Honey Bee Toxicity | High HBT | 0.9252 |
| Biodegradation | Not ready biodegradable | 0.5879 |
| Acute Oral Toxicity | III | 0.8376 |
| Carcinogenicity (Three-class) | Non-required | 0.5285 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8546 | LogS |
| Caco-2 Permeability | 1.4560 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0277 | LD50, mol/kg |
| Fish Toxicity | -0.3546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1367 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Pinane monoterpenoid - Bicyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire