Benzeneethanol, 4-methoxy-, acetate
| Internal ID | 367f6f3c-3eef-4cba-817e-f9fbf0c27afc |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 2-(4-methoxyphenyl)ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-9(12)14-8-7-10-3-5-11(13-2)6-4-10/h3-6H,7-8H2,1-2H3 |
| InChI Key | OBGXWJYYWCNXIT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| RefChem:563209 |
| 2-(4-methoxyphenyl)ethyl acetate |
| 22532-51-0 |
| p-Methoxyphenethyl acetate |
| 4-Methoxyphenethyl acetate |
| O-Methyltyrosol acetate |
| EINECS 245-057-4 |
| 4-Methoxyphenethylacetate |
| AI3-05676 |
| 4-methoxyphenylethyl acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.9338 | 93.38% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9228 | 92.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5241 | 52.41% |
| P-glycoprotein inhibitior | - | 0.9813 | 98.13% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.9432 | 94.32% |
| CYP2C19 inhibition | - | 0.8586 | 85.86% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | + | 0.7331 | 73.31% |
| CYP2C8 inhibition | - | 0.8270 | 82.70% |
| CYP inhibitory promiscuity | - | 0.7866 | 78.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7453 | 74.53% |
| Carcinogenicity (trinary) | Non-required | 0.6622 | 66.22% |
| Eye corrosion | - | 0.8618 | 86.18% |
| Eye irritation | + | 0.9434 | 94.34% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9906 | 99.06% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6064 | 60.64% |
| Micronuclear | - | 0.9315 | 93.15% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | - | 0.9316 | 93.16% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.7129 | 71.29% |
| Estrogen receptor binding | - | 0.6294 | 62.94% |
| Androgen receptor binding | + | 0.6659 | 66.59% |
| Thyroid receptor binding | - | 0.8640 | 86.40% |
| Glucocorticoid receptor binding | - | 0.7216 | 72.16% |
| Aromatase binding | - | 0.6365 | 63.65% |
| PPAR gamma | - | 0.8768 | 87.68% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7663 | 76.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.23% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.69% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.69% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.00% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.32% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.87% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.99% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.13% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 89741 |
| LOTUS | LTS0099191 |
| wikiData | Q63398237 |