2-Amino-3-oxophenoxazine-1-carboxylic acid
| Internal ID | 6dfa17e0-3fd4-42df-b5a6-3737ea823d05 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-3-oxophenoxazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H8N2O4/c14-11-7(16)5-9-12(10(11)13(17)18)15-6-3-1-2-4-8(6)19-9/h1-5H,14H2,(H,17,18) |
| InChI Key | NRYMUGCAEGSENW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H8N2O4 |
| Molecular Weight | 256.21 g/mol |
| Exact Mass | 256.04840674 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-Amino-3-oxophenoxazine-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8134 | 81.34% |
| Caco-2 | - | 0.8973 | 89.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.3948 | 39.48% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7658 | 76.58% |
| P-glycoprotein inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | - | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.5495 | 54.95% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | + | 0.8063 | 80.63% |
| CYP2C8 inhibition | + | 0.5210 | 52.10% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.8355 | 83.55% |
| Skin irritation | - | 0.8217 | 82.17% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7543 | 75.43% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7784 | 77.84% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6727 | 67.27% |
| Acute Oral Toxicity (c) | III | 0.5139 | 51.39% |
| Estrogen receptor binding | + | 0.6647 | 66.47% |
| Androgen receptor binding | + | 0.8462 | 84.62% |
| Thyroid receptor binding | - | 0.5662 | 56.62% |
| Glucocorticoid receptor binding | + | 0.8763 | 87.63% |
| Aromatase binding | + | 0.8547 | 85.47% |
| PPAR gamma | + | 0.8633 | 86.33% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5674 | 56.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.76% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.99% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.07% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.13% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.92% | 94.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.60% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.49% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.40% | 83.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.34% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.50% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.20% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 117846692 |
| LOTUS | LTS0052609 |
| wikiData | Q77568457 |