6-Hydroxy-3-oxo-1,2-benzisoxazolin
| Internal ID | b7e295d2-fb67-4506-b005-e912176d0b84 |
| Taxonomy | Organoheterocyclic compounds > Benzisoxazoles > Benzisoxazolones |
| IUPAC Name | 6-hydroxy-1,2-benzoxazol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H5NO3/c9-4-1-2-5-6(3-4)11-8-7(5)10/h1-3,9H,(H,8,10) |
| InChI Key | BSVWKKOEZYADMB-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C7H5NO3 |
| Molecular Weight | 151.12 g/mol |
| Exact Mass | 151.026943022 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 6-Hydroxy-3-oxo-1,2-benzisoxazolin |
| 3,6-dihydroxyindoxazene |
| 6-hydroxy-1,2-benzoxazol-3-one |
| Y-T0678H |
| 6-Hydroxybenzo[d]isoxazol-3(2H)-one |
| Antibiotic Y-T0678H |
| Y T0678H |
| 6-Hydroxy-1,2-benzisoxazol-3(2H)-one |
| 1,2-Benzisoxazol-3(2H)-one, 6-hydroxy- |
| 1,2-benzoxazole-3,6-diol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6491 | 64.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4472 | 44.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein substrate | - | 0.9267 | 92.67% |
| CYP3A4 substrate | - | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.9237 | 92.37% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.8741 | 87.41% |
| CYP1A2 inhibition | + | 0.6056 | 60.56% |
| CYP2C8 inhibition | - | 0.8388 | 83.88% |
| CYP inhibitory promiscuity | - | 0.8521 | 85.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7422 | 74.22% |
| Carcinogenicity (trinary) | Non-required | 0.4747 | 47.47% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | + | 0.9845 | 98.45% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8230 | 82.30% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.7819 | 78.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6349 | 63.49% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.6651 | 66.51% |
| Androgen receptor binding | + | 0.6150 | 61.50% |
| Thyroid receptor binding | - | 0.6618 | 66.18% |
| Glucocorticoid receptor binding | + | 0.5581 | 55.81% |
| Aromatase binding | - | 0.5062 | 50.62% |
| PPAR gamma | - | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.9386 | 93.86% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6623 | 66.23% |
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 | 97.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.67% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 81.25% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.16% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.49% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
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 | 5489358 |
| LOTUS | LTS0077319 |
| wikiData | Q83117238 |