ANISYL PHENYLACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ANISYL PHENYLACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 102-17-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7599 |
| IUPAC Name | (4-methoxyphenyl)methyl 2-phenylacetate |
| InChI | InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3 |
| InChI Key | VCYWCSZLXMMLLE-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)COC(=O)CC2=CC=CC=C2 |
| Molecular Formula | C16H16O3 |
| Wikipedia | anisyl phenylacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 256.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 263.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A S g m A I 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 C I g M J j K E N R q C M C A k w B E I q A e I 6 K y 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 | 35.5 |
| Monoisotopic Mass | 256.11 |
| Exact Mass | 256.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8649 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.8519 |
| P-glycoprotein Substrate | Non-substrate | 0.6133 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6645 |
| Non-inhibitor | 0.8413 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7191 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9440 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7603 |
| CYP450 2D6 Substrate | Non-substrate | 0.8978 |
| CYP450 3A4 Substrate | Non-substrate | 0.5717 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8812 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6597 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6944 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9018 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6361 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8921 |
| Non-inhibitor | 0.8808 | |
| AMES Toxicity | Non AMES toxic | 0.8829 |
| Carcinogens | Non-carcinogens | 0.8340 |
| Fish Toxicity | High FHMT | 0.9125 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9704 |
| Honey Bee Toxicity | High HBT | 0.7904 |
| Biodegradation | Ready biodegradable | 0.5307 |
| Acute Oral Toxicity | III | 0.8306 |
| Carcinogenicity (Three-class) | Non-required | 0.5613 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8055 | LogS |
| Caco-2 Permeability | 1.1543 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7410 | LD50, mol/kg |
| Fish Toxicity | 0.2860 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0199 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
From ClassyFire