8-hydroxy-4-methoxyquinoline-2-carbothioic S-acid
| Internal ID | 2695a8c3-1620-4a44-ba35-2eb7b02a1e14 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | 8-hydroxy-4-methoxyquinoline-2-carbothioic S-acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9NO3S/c1-15-9-5-7(11(14)16)12-10-6(9)3-2-4-8(10)13/h2-5,13H,1H3,(H,14,16) |
| InChI Key | FRALXELBBOKSAT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H9NO3S |
| Molecular Weight | 235.26 g/mol |
| Exact Mass | 235.03031432 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.7691 | 76.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8053 | 80.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9753 | 97.53% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7912 | 79.12% |
| P-glycoprotein inhibitior | - | 0.9210 | 92.10% |
| P-glycoprotein substrate | - | 0.8531 | 85.31% |
| CYP3A4 substrate | + | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.6354 | 63.54% |
| CYP2C9 inhibition | - | 0.5228 | 52.28% |
| CYP2C19 inhibition | - | 0.6129 | 61.29% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | + | 0.7753 | 77.53% |
| CYP2C8 inhibition | - | 0.5726 | 57.26% |
| CYP inhibitory promiscuity | - | 0.6621 | 66.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9033 | 90.33% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | + | 0.8279 | 82.79% |
| Skin irritation | - | 0.8142 | 81.42% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5755 | 57.55% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9273 | 92.73% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.7514 | 75.14% |
| Estrogen receptor binding | + | 0.7744 | 77.44% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | - | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.7964 | 79.64% |
| Aromatase binding | - | 0.5213 | 52.13% |
| PPAR gamma | - | 0.5547 | 55.47% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6804 | 68.04% |
| Fish aquatic toxicity | - | 0.6126 | 61.26% |
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 | 95.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.41% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.23% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.10% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.68% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.09% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.24% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86002113 |
| LOTUS | LTS0040722 |
| wikiData | Q75053162 |