1-(4-Methoxyphenyl)pent-1-en-3-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-(4-Methoxyphenyl)pent-1-en-3-one |
| CAS number | 104-27-8 |
| COE number | 164 |
| JECFA number | 826 |
| Flavouring type | substances |
| FL No. | 07.030 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5803450 |
| IUPAC Name | (E)-1-(4-methoxyphenyl)pent-1-en-3-one |
| InChI | InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+ |
| InChI Key | SLDQOBRACOQXGE-QPJJXVBHSA-N |
| Canonical SMILES | CCC(=O)C=CC1=CC=C(C=C1)OC |
| Molecular Formula | C12H14O2 |
| Wikipedia | ethone |
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 | 4 |
| Complexity | 200.0 |
| 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 A A A A D A S A m A I y B o A A B A C I A q B S A A A C C A A g I A A I i A E G C M g M J i K E M R q A M C A k w B E I q Y 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 | 190.099 |
| Exact Mass | 190.099 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| 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 | 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+ | 0.8908 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9011 |
| P-glycoprotein Substrate | Non-substrate | 0.6666 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6708 |
| Non-inhibitor | 0.9081 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8709 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8117 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8128 |
| CYP450 2D6 Substrate | Non-substrate | 0.8366 |
| CYP450 3A4 Substrate | Non-substrate | 0.5660 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8503 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9106 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9048 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5551 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8660 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5330 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8234 |
| Non-inhibitor | 0.9495 | |
| AMES Toxicity | Non AMES toxic | 0.8708 |
| Carcinogens | Non-carcinogens | 0.6897 |
| Fish Toxicity | High FHMT | 0.8624 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.8839 |
| Biodegradation | Ready biodegradable | 0.5545 |
| Acute Oral Toxicity | III | 0.8587 |
| Carcinogenicity (Three-class) | Non-required | 0.5991 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0405 | LogS |
| Caco-2 Permeability | 1.6320 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6119 | LD50, mol/kg |
| Fish Toxicity | 0.9365 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3262 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Ether - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire