2-Bromo-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one
| Internal ID | 7f2c3e70-8295-426e-9462-f7d22e117d72 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-bromo-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23BrN2O/c1-14-12-22(2,3)11-10-15(14)13-25-18-7-5-4-6-17(18)24-20-19(25)9-8-16(23)21(20)26/h4-9H,10-13H2,1-3H3 |
| InChI Key | ISRGBERFYCZNPL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H23BrN2O |
| Molecular Weight | 411.30 g/mol |
| Exact Mass | 410.09938 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-Bromo-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-bromo-5-244-trimethylcyclohexen-1-ylmethylphenazin-1-one.jpg "2D Structure of 2-Bromo-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6662 | 66.62% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.7143 | 71.43% |
| P-glycoprotein substrate | - | 0.7937 | 79.37% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7226 | 72.26% |
| CYP2C9 inhibition | - | 0.5456 | 54.56% |
| CYP2C19 inhibition | + | 0.5169 | 51.69% |
| CYP2D6 inhibition | - | 0.6029 | 60.29% |
| CYP1A2 inhibition | + | 0.5708 | 57.08% |
| CYP2C8 inhibition | + | 0.5577 | 55.77% |
| CYP inhibitory promiscuity | + | 0.9029 | 90.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8848 | 88.48% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.8988 | 89.88% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9229 | 92.29% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5570 | 55.70% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | + | 0.7256 | 72.56% |
| Androgen receptor binding | + | 0.6778 | 67.78% |
| Thyroid receptor binding | + | 0.6745 | 67.45% |
| Glucocorticoid receptor binding | + | 0.7795 | 77.95% |
| Aromatase binding | + | 0.6471 | 64.71% |
| PPAR gamma | + | 0.8524 | 85.24% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.09% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 96.98% | 89.76% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 96.46% | 85.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.59% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.87% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.57% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.46% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.43% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.87% | 96.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.55% | 89.44% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.69% | 90.08% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.16% | 95.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.70% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.88% | 93.40% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.82% | 98.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.06% | 96.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.93% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.99% | 89.67% |
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 | 132570349 |
| LOTUS | LTS0050950 |
| wikiData | Q77279905 |