2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
| Internal ID | 6afddf7a-30fd-422a-af2a-683a591799b5 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Benzoxazinones |
| IUPAC Name | 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 |
| InChI Key | GDNZNIJPBQATCZ-UHFFFAOYSA-N |
| Popularity | 391 references in papers |
| Molecular Formula | C9H9NO5 |
| Molecular Weight | 211.17 g/mol |
| Exact Mass | 211.04807239 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 15893-52-4 |
| 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one |
| 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one |
| 2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-7-METHOXY- |
| 2,4-Dihydroxy-7-methoxy-1,4-benzoxazinone |
| TI783RU0DR |
| 2,4-Dihydroxy-7-methoxy-2H,1,4-benzoxazin-3(4H)one |
| 2,4-Dihydroxy-7-methoxy-2H-benzo[b][1,4]oxazin-3(4H)-one |
| CHEBI:18048 |
| (+/-)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7296 | 72.96% |
| Caco-2 | + | 0.7903 | 79.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3922 | 39.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7700 | 77.00% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9633 | 96.33% |
| CYP3A4 substrate | - | 0.5465 | 54.65% |
| CYP2C9 substrate | - | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.7722 | 77.22% |
| CYP3A4 inhibition | - | 0.7532 | 75.32% |
| CYP2C9 inhibition | - | 0.6591 | 65.91% |
| CYP2C19 inhibition | - | 0.5847 | 58.47% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | + | 0.5426 | 54.26% |
| CYP2C8 inhibition | - | 0.9670 | 96.70% |
| CYP inhibitory promiscuity | + | 0.5381 | 53.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | + | 0.8555 | 85.55% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8130 | 81.30% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5224 | 52.24% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5573 | 55.73% |
| Acute Oral Toxicity (c) | III | 0.6587 | 65.87% |
| Estrogen receptor binding | - | 0.5556 | 55.56% |
| Androgen receptor binding | - | 0.4867 | 48.67% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | - | 0.6937 | 69.37% |
| Aromatase binding | - | 0.6206 | 62.06% |
| PPAR gamma | - | 0.5154 | 51.54% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4744 | 47.44% |
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 | 94.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.74% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.10% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.38% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| PubChem | 2358 |
| LOTUS | LTS0045907 |
| wikiData | Q1748422 |