PROPENYLGUAETHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PROPENYLGUAETHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 94-86-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5354280 |
| IUPAC Name | 2-ethoxy-5-[(E)-prop-1-enyl]phenol |
| InChI | InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+ |
| InChI Key | RADIRXJQODWKGQ-HWKANZROSA-N |
| Canonical SMILES | CCOC1=C(C=C(C=C1)C=CC)O |
| Molecular Formula | C11H14O2 |
| Wikipedia | propenyl guaethol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 166.0 |
| 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 C A A A D A S g m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J i K G M R q C e C O k w B E L u A e A w B A 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 | 29.5 |
| Monoisotopic Mass | 178.099 |
| Exact Mass | 178.099 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| 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 | 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+ | 0.9138 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.8506 |
| P-glycoprotein Substrate | Non-substrate | 0.6093 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7414 |
| Non-inhibitor | 0.7372 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8467 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8925 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7590 |
| CYP450 2D6 Substrate | Non-substrate | 0.7591 |
| CYP450 3A4 Substrate | Non-substrate | 0.5554 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8467 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7092 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8284 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5469 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7992 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7417 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9199 |
| Non-inhibitor | 0.8417 | |
| AMES Toxicity | Non AMES toxic | 0.8118 |
| Carcinogens | Non-carcinogens | 0.7603 |
| Fish Toxicity | High FHMT | 0.7671 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9899 |
| Honey Bee Toxicity | High HBT | 0.8042 |
| Biodegradation | Not ready biodegradable | 0.5778 |
| Acute Oral Toxicity | III | 0.8822 |
| Carcinogenicity (Three-class) | Non-required | 0.6418 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2612 | LogS |
| Caco-2 Permeability | 1.6121 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9025 | LD50, mol/kg |
| Fish Toxicity | 1.4852 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4746 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Styrene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire