7-hydroxy-5,8-bis(methylsulanyl)-4H-1,4-benzothiazin-3-one
| Internal ID | 1e972423-74d9-4576-b6d8-89e8b94b3ab7 |
| Taxonomy | Organoheterocyclic compounds > Benzothiazines |
| IUPAC Name | 7-hydroxy-5,8-bis(methylsulfanyl)-4H-1,4-benzothiazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO2S3/c1-14-6-3-5(12)9(15-2)10-8(6)11-7(13)4-16-10/h3,12H,4H2,1-2H3,(H,11,13) |
| InChI Key | VNERDJKKLMBZTG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO2S3 |
| Molecular Weight | 273.40 g/mol |
| Exact Mass | 272.99519211 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 7-hydroxy-5,8-bis(methylsulanyl)-4H-1,4-benzothiazin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.7113 | 71.13% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8447 | 84.47% |
| P-glycoprotein inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein substrate | - | 0.8776 | 87.76% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7659 | 76.59% |
| CYP3A4 inhibition | - | 0.7027 | 70.27% |
| CYP2C9 inhibition | - | 0.5353 | 53.53% |
| CYP2C19 inhibition | + | 0.5161 | 51.61% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | + | 0.6561 | 65.61% |
| CYP2C8 inhibition | - | 0.9514 | 95.14% |
| CYP inhibitory promiscuity | - | 0.5417 | 54.17% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.5147 | 51.47% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6018 | 60.18% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5094 | 50.94% |
| Acute Oral Toxicity (c) | III | 0.6261 | 62.61% |
| Estrogen receptor binding | - | 0.6859 | 68.59% |
| Androgen receptor binding | + | 0.5410 | 54.10% |
| Thyroid receptor binding | + | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | - | 0.8035 | 80.35% |
| Aromatase binding | - | 0.7511 | 75.11% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7336 | 73.36% |
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 | 96.50% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.14% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.01% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.20% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.97% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.69% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.42% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53244206 |
| LOTUS | LTS0276325 |
| wikiData | Q104199615 |