2-Amino-6-hydroxyphenoxazin-3-one
| Internal ID | 1fbd8e5f-b067-4ed1-bc62-cb22a56f87d6 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-6-hydroxyphenoxazin-3-one |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)OC3=CC(=O)C(=CC3=N2)N |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)OC3=CC(=O)C(=CC3=N2)N |
| InChI | InChI=1S/C12H8N2O3/c13-6-4-8-11(5-10(6)16)17-12-7(14-8)2-1-3-9(12)15/h1-5,15H,13H2 |
| InChI Key | PRLQJFSSCAIOOO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H8N2O3 |
| Molecular Weight | 228.20 g/mol |
| Exact Mass | 228.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 6-Hydroxy-2-aminophenoxazinon-3-one |
| InChI=1/C12H8N2O3/c13-6-4-8-11(5-10(6)16)17-12-7(14-8)2-1-3-9(12)15/h1-5,15H,13H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.7299 | 72.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4175 | 41.75% |
| OATP2B1 inhibitior | - | 0.7258 | 72.58% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7173 | 71.73% |
| P-glycoprotein inhibitior | - | 0.8995 | 89.95% |
| P-glycoprotein substrate | - | 0.8673 | 86.73% |
| CYP3A4 substrate | - | 0.5543 | 55.43% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.7886 | 78.86% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.8352 | 83.52% |
| CYP2D6 inhibition | - | 0.8075 | 80.75% |
| CYP1A2 inhibition | + | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.4773 | 47.73% |
| CYP inhibitory promiscuity | + | 0.6084 | 60.84% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.6094 | 60.94% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8089 | 80.89% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.5610 | 56.10% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.7176 | 71.76% |
| Glucocorticoid receptor binding | + | 0.9090 | 90.90% |
| Aromatase binding | + | 0.8644 | 86.44% |
| PPAR gamma | + | 0.8741 | 87.41% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8180 | 81.80% |
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 | 98.35% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.12% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.24% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.99% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 91.68% | 89.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.17% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.57% | 91.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.47% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11658656 |
| LOTUS | LTS0186278 |
| wikiData | Q77492958 |