S-methyl 8-hydroxy-4-methoxyquinoline-2-carbothioate
| Internal ID | 74dbe6f5-9ada-48aa-9ffa-2962640a437e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | S-methyl 8-hydroxy-4-methoxyquinoline-2-carbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11NO3S/c1-16-10-6-8(12(15)17-2)13-11-7(10)4-3-5-9(11)14/h3-6,14H,1-2H3 |
| InChI Key | FDSMHGYHXUPVDJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11NO3S |
| Molecular Weight | 249.29 g/mol |
| Exact Mass | 249.04596439 g/mol |
| Topological Polar Surface Area (TPSA) | 84.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5535 | 55.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7930 | 79.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9777 | 97.77% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7588 | 75.88% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.8308 | 83.08% |
| CYP3A4 substrate | + | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7974 | 79.74% |
| CYP3A4 inhibition | + | 0.6315 | 63.15% |
| CYP2C9 inhibition | - | 0.7214 | 72.14% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | + | 0.7509 | 75.09% |
| CYP2C8 inhibition | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | - | 0.7232 | 72.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9033 | 90.33% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.7044 | 70.44% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5209 | 52.09% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9262 | 92.62% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4795 | 47.95% |
| Acute Oral Toxicity (c) | III | 0.7321 | 73.21% |
| Estrogen receptor binding | + | 0.7460 | 74.60% |
| Androgen receptor binding | + | 0.6135 | 61.35% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | + | 0.5744 | 57.44% |
| PPAR gamma | + | 0.5322 | 53.22% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | - | 0.5706 | 57.06% |
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 | 96.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.80% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.73% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.23% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.59% | 94.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.05% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894153 |
| LOTUS | LTS0186079 |
| wikiData | Q104993764 |