2-Bromophenazin-1-ol
| Internal ID | bf2802c5-65d0-45aa-8f85-6f1f212ad4fd |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-bromophenazin-1-ol |
| SMILES (Canonical) | C1=CC=C2C(=C1)N=C3C=CC(=C(C3=N2)O)Br |
| SMILES (Isomeric) | C1=CC=C2C(=C1)N=C3C=CC(=C(C3=N2)O)Br |
| InChI | InChI=1S/C12H7BrN2O/c13-7-5-6-10-11(12(7)16)15-9-4-2-1-3-8(9)14-10/h1-6,16H |
| InChI Key | STQWXAYAYAVARZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H7BrN2O |
| Molecular Weight | 275.10 g/mol |
| Exact Mass | 273.97418 g/mol |
| Topological Polar Surface Area (TPSA) | 46.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 855375-09-6 |
| 2-bromo-1-hydroxyphenazine |
| CHEMBL1802196 |
| SCHEMBL16862293 |
| CS-0079814 |
| D74095 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6078 | 60.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6753 | 67.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5311 | 53.11% |
| P-glycoprotein inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein substrate | - | 0.9723 | 97.23% |
| CYP3A4 substrate | - | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7904 | 79.04% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.8154 | 81.54% |
| CYP1A2 inhibition | + | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.4794 | 47.94% |
| CYP inhibitory promiscuity | - | 0.5275 | 52.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8398 | 83.98% |
| Carcinogenicity (trinary) | Non-required | 0.7000 | 70.00% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.9245 | 92.45% |
| Skin irritation | - | 0.6318 | 63.18% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7911 | 79.11% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.8428 | 84.28% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5933 | 59.33% |
| Acute Oral Toxicity (c) | III | 0.4276 | 42.76% |
| Estrogen receptor binding | + | 0.9181 | 91.81% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.8312 | 83.12% |
| Glucocorticoid receptor binding | + | 0.9639 | 96.39% |
| Aromatase binding | + | 0.9131 | 91.31% |
| PPAR gamma | + | 0.9212 | 92.12% |
| Honey bee toxicity | - | 0.9618 | 96.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4168 | 41.68% |
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 | 96.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.75% | 91.49% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.73% | 89.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.20% | 91.23% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.05% | 91.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.60% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.26% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136099274 |
| LOTUS | LTS0267269 |
| wikiData | Q105260539 |