5H-phenazin-1-one
| Internal ID | 6778b547-7236-4add-9401-5cac562fa0f3 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 5H-phenazin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,13H |
| InChI Key | KLJWTLFECGZQCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H8N2O |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.063662883 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7490 | 74.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5770 | 57.70% |
| P-glycoprotein inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein substrate | - | 0.9668 | 96.68% |
| CYP3A4 substrate | - | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.9603 | 96.03% |
| CYP2C19 inhibition | - | 0.9247 | 92.47% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | + | 0.9253 | 92.53% |
| CYP2C8 inhibition | - | 0.6279 | 62.79% |
| CYP inhibitory promiscuity | - | 0.6633 | 66.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7295 | 72.95% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.8331 | 83.31% |
| Skin irritation | - | 0.6383 | 63.83% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7180 | 71.80% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8030 | 80.30% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | III | 0.7466 | 74.66% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | + | 0.5567 | 55.67% |
| Thyroid receptor binding | + | 0.6658 | 66.58% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | + | 0.8929 | 89.29% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8979 | 89.79% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.12% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.02% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.97% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.51% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.37% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.71% | 98.59% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 85.49% | 91.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.82% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.28% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.65% | 92.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.01% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 68249 |
| LOTUS | LTS0269527 |
| wikiData | Q105142657 |