2-Amino-8-benzoyl-6-hydroxyphenoxazin-3-one
| Internal ID | 469279a0-e8ba-4527-a943-770b5095fb42 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-8-benzoyl-6-hydroxyphenoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H12N2O4/c20-12-8-13-17(9-15(12)22)25-19-14(21-13)6-11(7-16(19)23)18(24)10-4-2-1-3-5-10/h1-9,23H,20H2 |
| InChI Key | GJXJLZAMYAYPKI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H12N2O4 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL16431383 |
| InChI=1/C19H12N2O4/c20-12-8-13-17(9-15(12)22)25-19-14(21-13)6-11(7-16(19)23)18(24)10-4-2-1-3-5-10/h1-9,23H,20H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.8916 | 89.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.5653 | 56.53% |
| OATP2B1 inhibitior | - | 0.7106 | 71.06% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6861 | 68.61% |
| P-glycoprotein inhibitior | - | 0.7078 | 70.78% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | - | 0.5549 | 55.49% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.8360 | 83.60% |
| CYP2C9 inhibition | - | 0.6184 | 61.84% |
| CYP2C19 inhibition | + | 0.5241 | 52.41% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | + | 0.7816 | 78.16% |
| CYP2C8 inhibition | + | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.7331 | 73.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.8999 | 89.99% |
| Skin irritation | - | 0.8179 | 81.79% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9065 | 90.65% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5553 | 55.53% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.8744 | 87.44% |
| Thyroid receptor binding | + | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.7632 | 76.32% |
| Aromatase binding | + | 0.7070 | 70.70% |
| PPAR gamma | + | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5284 | 52.84% |
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 | 97.94% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.28% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.21% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.15% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.83% | 89.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.68% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.02% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.28% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.41% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.55% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11616921 |
| LOTUS | LTS0041714 |
| wikiData | Q104167235 |