Acetamide, 2-hydroxy-N-(3-oxo-3H-phenoxazin-2-yl)-
| Internal ID | e49cbe2d-5c2f-4068-8f11-781f04faedb5 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-hydroxy-N-(3-oxophenoxazin-2-yl)acetamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)NC(=O)CO |
| SMILES (Isomeric) | C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)NC(=O)CO |
| InChI | InChI=1S/C14H10N2O4/c17-7-14(19)16-9-5-10-13(6-11(9)18)20-12-4-2-1-3-8(12)15-10/h1-6,17H,7H2,(H,16,19) |
| InChI Key | FZSQLOMULZHCDL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H10N2O4 |
| Molecular Weight | 270.24 g/mol |
| Exact Mass | 270.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Acetamide, 2-hydroxy-N-(3-oxo-3H-phenoxazin-2-yl)- |
| Chandrananimycin B |
| SCHEMBL3777988 |
| DTXSID90433489 |
| 2-(2-hydroxyacetyl)amino-3h-phenoxazin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8607 | 86.07% |
| Caco-2 | - | 0.8918 | 89.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.6861 | 68.61% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6474 | 64.74% |
| P-glycoprotein inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein substrate | - | 0.8098 | 80.98% |
| CYP3A4 substrate | - | 0.5406 | 54.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | + | 0.5110 | 51.10% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.5423 | 54.23% |
| CYP2C8 inhibition | + | 0.6441 | 64.41% |
| CYP inhibitory promiscuity | - | 0.8363 | 83.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8679 | 86.79% |
| Skin irritation | - | 0.8227 | 82.27% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6535 | 65.35% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6899 | 68.99% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7487 | 74.87% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.7665 | 76.65% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | + | 0.8431 | 84.31% |
| Aromatase binding | + | 0.9096 | 90.96% |
| PPAR gamma | + | 0.8520 | 85.20% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8746 | 87.46% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.29% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.60% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.71% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.42% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.36% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.92% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9970329 |
| LOTUS | LTS0149656 |
| wikiData | Q82247649 |