Methyl 2-(6-hydroxybenzothiazol-4-yl) acetate
| Internal ID | 9311819d-1014-4cbd-9628-c8ec1b96a8e9 |
| Taxonomy | Organoheterocyclic compounds > Benzothiazoles |
| IUPAC Name | methyl 2-(6-hydroxy-1,3-benzothiazol-4-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO3S/c1-14-9(13)3-6-2-7(12)4-8-10(6)11-5-15-8/h2,4-5,12H,3H2,1H3 |
| InChI Key | WZPVZMYGWVUJFR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H9NO3S |
| Molecular Weight | 223.25 g/mol |
| Exact Mass | 223.03031432 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6945 | 69.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7001 | 70.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.8282 | 82.82% |
| CYP3A4 substrate | - | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7947 | 79.47% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.7561 | 75.61% |
| CYP2C19 inhibition | - | 0.5443 | 54.43% |
| CYP2D6 inhibition | - | 0.8564 | 85.64% |
| CYP1A2 inhibition | + | 0.7969 | 79.69% |
| CYP2C8 inhibition | - | 0.5624 | 56.24% |
| CYP inhibitory promiscuity | - | 0.6341 | 63.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | + | 0.7999 | 79.99% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6355 | 63.55% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.5120 | 51.20% |
| Estrogen receptor binding | - | 0.5216 | 52.16% |
| Androgen receptor binding | - | 0.5287 | 52.87% |
| Thyroid receptor binding | - | 0.7865 | 78.65% |
| Glucocorticoid receptor binding | + | 0.5667 | 56.67% |
| Aromatase binding | + | 0.6700 | 67.00% |
| PPAR gamma | - | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.9469 | 94.69% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7123 | 71.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.14% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.40% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.20% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.27% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.09% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.35% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684091 |
| LOTUS | LTS0061858 |
| wikiData | Q105323390 |