4-Benzoxazolecarboxylic acid, 2-(2-hydroxyphenyl)-, methyl ester
| Internal ID | b176f2b4-b8ef-4c82-b73e-455f2710796e |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | methyl 2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H11NO4/c1-19-15(18)10-6-4-8-12-13(10)16-14(20-12)9-5-2-3-7-11(9)17/h2-8,17H,1H3 |
| InChI Key | IOSTYUAREPRBCT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H11NO4 |
| Molecular Weight | 269.25 g/mol |
| Exact Mass | 269.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4-Benzoxazolecarboxylic acid, 2-(2-hydroxyphenyl)-, methyl ester |
| methyl 2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylate |
| Methyl (E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dihydrobenzo[d]oxazole-4-carboxylate |
| starbld0003420 |
| CHEMBL406526 |
| SCHEMBL5619653 |
| DTXSID30740684 |
| AS-79021 |
| 4-carbomethoxy-2-(2'-hydroxyphenyl)benzoxazole |
| D94313 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.6639 | 66.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4924 | 49.24% |
| OATP2B1 inhibitior | - | 0.5864 | 58.64% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5835 | 58.35% |
| P-glycoprotein inhibitior | - | 0.5333 | 53.33% |
| P-glycoprotein substrate | - | 0.7983 | 79.83% |
| CYP3A4 substrate | + | 0.5172 | 51.72% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.5748 | 57.48% |
| CYP2C9 inhibition | - | 0.5361 | 53.61% |
| CYP2C19 inhibition | - | 0.5255 | 52.55% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | + | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.6969 | 69.69% |
| CYP inhibitory promiscuity | + | 0.5137 | 51.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4539 | 45.39% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | + | 0.5930 | 59.30% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7330 | 73.30% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8709 | 87.09% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7230 | 72.30% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.6681 | 66.81% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.8212 | 82.12% |
| Aromatase binding | + | 0.8216 | 82.16% |
| PPAR gamma | + | 0.8237 | 82.37% |
| Honey bee toxicity | - | 0.9308 | 93.08% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7268 | 72.68% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.54% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.38% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.24% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.83% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 89.89% | 95.72% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.04% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.00% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.90% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.50% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.54% | 91.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.46% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.32% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.58% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.76% | 99.15% |
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 | 135410270 |
| LOTUS | LTS0270093 |
| wikiData | Q105116859 |