2-Ethanolamine-3H-phenoxazin-3-one
| Internal ID | 58135e83-79ce-460f-94b3-27fe8e9cb803 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-(2-hydroxyethylamino)phenoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12N2O3/c17-6-5-15-10-7-11-14(8-12(10)18)19-13-4-2-1-3-9(13)16-11/h1-4,7-8,15,17H,5-6H2 |
| InChI Key | OJWHHQAUIWGYSL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12N2O3 |
| Molecular Weight | 256.26 g/mol |
| Exact Mass | 256.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 70.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.8663 | 86.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.5523 | 55.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein inhibitior | - | 0.8775 | 87.75% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | - | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7854 | 78.54% |
| CYP3A4 inhibition | - | 0.7395 | 73.95% |
| CYP2C9 inhibition | - | 0.6090 | 60.90% |
| CYP2C19 inhibition | - | 0.5177 | 51.77% |
| CYP2D6 inhibition | - | 0.5514 | 55.14% |
| CYP1A2 inhibition | + | 0.8297 | 82.97% |
| CYP2C8 inhibition | + | 0.5297 | 52.97% |
| CYP inhibitory promiscuity | - | 0.6717 | 67.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7573 | 75.73% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5463 | 54.63% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7327 | 73.27% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.6754 | 67.54% |
| Estrogen receptor binding | + | 0.8439 | 84.39% |
| Androgen receptor binding | + | 0.6279 | 62.79% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.8819 | 88.19% |
| Aromatase binding | + | 0.9249 | 92.49% |
| PPAR gamma | + | 0.8862 | 88.62% |
| Honey bee toxicity | - | 0.9250 | 92.50% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.9466 | 94.66% |
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 | 97.84% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.52% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 90.23% | 89.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.25% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.71% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.58% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.66% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587464 |
| LOTUS | LTS0207127 |
| wikiData | Q77566571 |