Phenethyl lactate
General Information
| Chemical name | Phenethyl lactate |
| CAS number | 155449-46-0 |
| Flavouring type | substances |
| FL No. | 09.686 |
| 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 | 21115836 |
| IUPAC Name | 2-phenylethyl 2-hydroxypropanoate |
| InChI | InChI=1S/C11H14O3/c1-9(12)11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3 |
| InChI Key | IYXFDAOFSCZADY-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)OCCC1=CC=CC=C1)O |
| Molecular Formula | C11H14O3 |
| Wikipedia | 2-phenylethyl lactate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 173.0 |
| 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 B S g m A I y C I A A B g C I A i D S C A I C A A A g A A A I i A F A A I g J M C K A E R C C I A A k w A E L i A e A w K 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 | 46.5 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9512 |
| Human Intestinal Absorption | HIA+ | 0.9442 |
| Caco-2 Permeability | Caco2+ | 0.7126 |
| P-glycoprotein Substrate | Non-substrate | 0.6678 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9050 |
| Non-inhibitor | 0.8026 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7684 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9056 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7640 |
| CYP450 2D6 Substrate | Non-substrate | 0.9152 |
| CYP450 3A4 Substrate | Non-substrate | 0.6074 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7141 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8174 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8630 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9709 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7961 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9594 |
| Non-inhibitor | 0.8589 | |
| AMES Toxicity | Non AMES toxic | 0.8652 |
| Carcinogens | Non-carcinogens | 0.8092 |
| Fish Toxicity | Low FHMT | 0.8093 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9845 |
| Honey Bee Toxicity | High HBT | 0.6256 |
| Biodegradation | Ready biodegradable | 0.9173 |
| Acute Oral Toxicity | III | 0.6540 |
| Carcinogenicity (Three-class) | Non-required | 0.6414 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9660 | LogS |
| Caco-2 Permeability | 1.1617 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5387 | LD50, mol/kg |
| Fish Toxicity | 2.3668 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3424 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire