CINNAMALDEHYDE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CINNAMALDEHYDE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4353-01-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6017272 |
| IUPAC Name | 4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane |
| InChI | InChI=1S/C12H14O2/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ |
| InChI Key | MQLAQZSLFAOEAK-BQYQJAHWSA-N |
| Canonical SMILES | CC1COC(O1)C=CC2=CC=CC=C2 |
| Molecular Formula | C12H14O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 195.0 |
| 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 S 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 B S w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Z J C K A M R C i M A A g g A A O q A c A g A A 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 | 18.5 |
| Monoisotopic Mass | 190.099 |
| Exact Mass | 190.099 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6789 |
| P-glycoprotein Substrate | Non-substrate | 0.7851 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8311 |
| Non-inhibitor | 0.9613 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8455 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4639 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7956 |
| CYP450 2D6 Substrate | Non-substrate | 0.8823 |
| CYP450 3A4 Substrate | Non-substrate | 0.6962 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6581 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8226 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8968 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6285 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9616 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5099 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9453 |
| Non-inhibitor | 0.9711 | |
| AMES Toxicity | Non AMES toxic | 0.7821 |
| Carcinogens | Non-carcinogens | 0.8141 |
| Fish Toxicity | Low FHMT | 0.5172 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9774 |
| Honey Bee Toxicity | High HBT | 0.6978 |
| Biodegradation | Ready biodegradable | 0.8234 |
| Acute Oral Toxicity | III | 0.8807 |
| Carcinogenicity (Three-class) | Warning | 0.4478 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9239 | LogS |
| Caco-2 Permeability | 1.5094 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7731 | LD50, mol/kg |
| Fish Toxicity | 1.4868 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3110 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Styrene - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire