Methyl 2-(2-hydroxyphenyl)acetate
| Internal ID | 6afdee32-f903-4137-85b1-8a455f578b82 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | methyl 2-(2-hydroxyphenyl)acetate |
| SMILES (Canonical) | COC(=O)CC1=CC=CC=C1O |
| SMILES (Isomeric) | COC(=O)CC1=CC=CC=C1O |
| InChI | InChI=1S/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3 |
| InChI Key | BVBSGGBDFJUSIH-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 22446-37-3 |
| (2-Hydroxy-phenyl)-acetic acid methyl ester |
| Methyl (2-hydroxyphenyl)acetate |
| Benzeneacetic acid, 2-hydroxy-, methyl ester |
| MFCD00090077 |
| (2-hydroxyphenyl)acetic acid methyl ester |
| Acetic acid, (o-hydroxyphenyl)-, methyl ester |
| methyl(2-hydroxyphenyl)acetate |
| Methyl 2-hydroxyphenyl acetate |
| Methyl2-(2-hydroxyphenyl)acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6293 | 62.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9466 | 94.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein inhibitior | - | 0.9888 | 98.88% |
| P-glycoprotein substrate | - | 0.9482 | 94.82% |
| CYP3A4 substrate | - | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7845 | 78.45% |
| CYP3A4 inhibition | - | 0.9705 | 97.05% |
| CYP2C9 inhibition | - | 0.9514 | 95.14% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.8617 | 86.17% |
| CYP2C8 inhibition | - | 0.8695 | 86.95% |
| CYP inhibitory promiscuity | - | 0.9219 | 92.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6919 | 69.19% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.6292 | 62.92% |
| Eye irritation | + | 0.9903 | 99.03% |
| Skin irritation | + | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7572 | 75.72% |
| Micronuclear | - | 0.7193 | 71.93% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4610 | 46.10% |
| Acute Oral Toxicity (c) | III | 0.8066 | 80.66% |
| Estrogen receptor binding | - | 0.8197 | 81.97% |
| Androgen receptor binding | - | 0.7796 | 77.96% |
| Thyroid receptor binding | - | 0.8660 | 86.60% |
| Glucocorticoid receptor binding | - | 0.8013 | 80.13% |
| Aromatase binding | - | 0.9099 | 90.99% |
| PPAR gamma | - | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.9810 | 98.10% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9029 | 90.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
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 | 89719 |
| LOTUS | LTS0102352 |
| wikiData | Q83047314 |