(2R)-2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one
| Internal ID | 8778a945-0e1e-4d57-99e4-aa916af052b9 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Benzoxazinones |
| IUPAC Name | (2R)-2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m1/s1 |
| InChI Key | NDEPTLCFICMYLH-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H9NO4 |
| Molecular Weight | 195.17 g/mol |
| Exact Mass | 195.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8325 | 83.25% |
| Caco-2 | + | 0.7182 | 71.82% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4653 | 46.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9560 | 95.60% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9411 | 94.11% |
| CYP3A4 substrate | + | 0.5174 | 51.74% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | - | 0.8744 | 87.44% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | + | 0.5925 | 59.25% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | - | 0.8371 | 83.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.6698 | 66.98% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6113 | 61.13% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5152 | 51.52% |
| Acute Oral Toxicity (c) | III | 0.5740 | 57.40% |
| Estrogen receptor binding | - | 0.7333 | 73.33% |
| Androgen receptor binding | + | 0.5842 | 58.42% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.8529 | 85.29% |
| Aromatase binding | - | 0.7450 | 74.50% |
| PPAR gamma | - | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6132 | 61.32% |
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 | 97.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.15% | 86.33% |
| PubChem | 92287040 |
| LOTUS | LTS0098152 |
| wikiData | Q105177505 |