7-hydroxy-5-hydroxymethyl-2H-benzo(1,4)thiazin-3-one
| Internal ID | 5579301a-ca2b-4949-abcc-9439f108b548 |
| Taxonomy | Organoheterocyclic compounds > Benzothiazines |
| IUPAC Name | 7-hydroxy-5-(hydroxymethyl)-4H-1,4-benzothiazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO3S/c11-3-5-1-6(12)2-7-9(5)10-8(13)4-14-7/h1-2,11-12H,3-4H2,(H,10,13) |
| InChI Key | CZXYFHNORNVRJZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H9NO3S |
| Molecular Weight | 211.24 g/mol |
| Exact Mass | 211.03031432 g/mol |
| Topological Polar Surface Area (TPSA) | 94.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 7-hydroxy-5-(hydroxymethyl)-2H-1,4-benzothiazin-3(4H)-one |
| CHEBI:66030 |
| 1111688-71-1 |
| 7-hydroxy-5-hydroxymethyl-2H-benzo(1,4)thiazin-3-one |
| RefChem:106159 |
| 7-hydroxy-5-(hydroxymethyl)-4H-1,4-benzothiazin-3-one |
| DTXSID701194910 |
| Q27134533 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6265 | 62.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8257 | 82.57% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9285 | 92.85% |
| CYP3A4 substrate | - | 0.5671 | 56.71% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | - | 0.6187 | 61.87% |
| CYP2C19 inhibition | - | 0.5167 | 51.67% |
| CYP2D6 inhibition | - | 0.7806 | 78.06% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9135 | 91.35% |
| CYP inhibitory promiscuity | + | 0.5971 | 59.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.9472 | 94.72% |
| Skin irritation | - | 0.7885 | 78.85% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7087 | 70.87% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | - | 0.6115 | 61.15% |
| Androgen receptor binding | - | 0.4816 | 48.16% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7488 | 74.88% |
| PPAR gamma | + | 0.8619 | 86.19% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.8521 | 85.21% |
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 | 98.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.69% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.63% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.10% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.98% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.03% | 88.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.77% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70678753 |
| LOTUS | LTS0113359 |
| wikiData | Q27134533 |