Methyl 2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxylate
| Internal ID | a23f51d2-ec41-4a1e-8cb1-57c7fbf0555a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO4/c1-15-11(14)8-6-16-10(12-8)7-4-2-3-5-9(7)13/h2-5,8,13H,6H2,1H3 |
| InChI Key | SGSHYKDUQCOWPH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H11NO4 |
| Molecular Weight | 221.21 g/mol |
| Exact Mass | 221.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 68.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| methyl-2-(2'-hydroxyphenyl)-2-oxazoline- |
| methyl 2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxylate |
| 4-Oxazolecarboxylic acid, 4,5-dihydro-2-(2-hydroxyphenyl)-, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7912 | 79.12% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9371 | 93.71% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.8327 | 83.27% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.7950 | 79.50% |
| CYP2C9 inhibition | - | 0.6639 | 66.39% |
| CYP2C19 inhibition | - | 0.6435 | 64.35% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | + | 0.6255 | 62.55% |
| CYP2C8 inhibition | - | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.5554 | 55.54% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.4796 | 47.96% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6588 | 65.88% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.7314 | 73.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7350 | 73.50% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.5392 | 53.92% |
| Androgen receptor binding | + | 0.5732 | 57.32% |
| Thyroid receptor binding | - | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | - | 0.5298 | 52.98% |
| Aromatase binding | - | 0.6492 | 64.92% |
| PPAR gamma | + | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6112 | 61.12% |
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 | 96.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.46% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.11% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.33% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.77% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135531471 |
| LOTUS | LTS0253310 |
| wikiData | Q77569701 |