6-bromo-9-methyl-1,1-dioxo-7,8-dihydro-4H-pyrido[4,3-h][1,4]benzothiazin-5-one
| Internal ID | 085896b1-fcba-4af6-a159-8fd3fc38e3cc |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 6-bromo-9-methyl-1,1-dioxo-7,8-dihydro-4H-pyrido[4,3-h][1,4]benzothiazin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11BrN2O3S/c1-15-4-2-7-8(6-15)12-10(11(16)9(7)13)14-3-5-19(12,17)18/h3,5-6,14H,2,4H2,1H3 |
| InChI Key | OBXYWLBYNWCSJC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11BrN2O3S |
| Molecular Weight | 343.20 g/mol |
| Exact Mass | 341.96738 g/mol |
| Topological Polar Surface Area (TPSA) | 74.90 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-bromo-9-methyl-1,1-dioxo-7,8-dihydro-4H-pyrido[4,3-h][1,4]benzothiazin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-bromo-9-methyl-11-dioxo-78-dihydro-4h-pyrido43-h14benzothiazin-5-one.jpg "2D Structure of 6-bromo-9-methyl-1,1-dioxo-7,8-dihydro-4H-pyrido[4,3-h][1,4]benzothiazin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7693 | 76.93% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4932 | 49.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7629 | 76.29% |
| P-glycoprotein inhibitior | - | 0.9425 | 94.25% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | + | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7651 | 76.51% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6243 | 62.43% |
| CYP2C19 inhibition | - | 0.5792 | 57.92% |
| CYP2D6 inhibition | - | 0.8026 | 80.26% |
| CYP1A2 inhibition | - | 0.6598 | 65.98% |
| CYP2C8 inhibition | - | 0.9586 | 95.86% |
| CYP inhibitory promiscuity | + | 0.6397 | 63.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9844 | 98.44% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5244 | 52.44% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6305 | 63.05% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6628 | 66.28% |
| Acute Oral Toxicity (c) | III | 0.6153 | 61.53% |
| Estrogen receptor binding | - | 0.6560 | 65.60% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | - | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | + | 0.6437 | 64.37% |
| Aromatase binding | - | 0.7653 | 76.53% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.8579 | 85.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9199 | 91.99% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.96% | 93.04% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.85% | 97.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 10043056 |
| LOTUS | LTS0008402 |
| wikiData | Q105189213 |