SF2738C
| Internal ID | 22d89123-a199-4ea4-8a19-aaf29ee0a23d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | (4-methoxy-3-methylsulfanyl-6-pyridin-2-yl-2-pyridinyl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O2S/c1-17-12-7-10(9-5-3-4-6-14-9)15-11(8-16)13(12)18-2/h3-7,16H,8H2,1-2H3 |
| InChI Key | MKEKAXKNTUEPCM-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H14N2O2S |
| Molecular Weight | 262.33 g/mol |
| Exact Mass | 262.07759887 g/mol |
| Topological Polar Surface Area (TPSA) | 80.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL2625183 |
| SF2738C |
| DTXSID101220193 |
| SF2738 |
| 161504-74-1 |
| 4-Methoxy-5-(methylthio)[2,2'-bipyridine]-6-methanol |
| (4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridin-2-yl)methanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6482 | 64.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein substrate | - | 0.6526 | 65.26% |
| CYP3A4 substrate | - | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7389 | 73.89% |
| CYP3A4 inhibition | - | 0.5092 | 50.92% |
| CYP2C9 inhibition | - | 0.6937 | 69.37% |
| CYP2C19 inhibition | + | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.7756 | 77.56% |
| CYP2C8 inhibition | + | 0.8164 | 81.64% |
| CYP inhibitory promiscuity | + | 0.8804 | 88.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.5424 | 54.24% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6874 | 68.74% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4844 | 48.44% |
| Acute Oral Toxicity (c) | III | 0.7232 | 72.32% |
| Estrogen receptor binding | + | 0.6820 | 68.20% |
| Androgen receptor binding | - | 0.5097 | 50.97% |
| Thyroid receptor binding | + | 0.7483 | 74.83% |
| Glucocorticoid receptor binding | + | 0.7684 | 76.84% |
| Aromatase binding | + | 0.7598 | 75.98% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | - | 0.7147 | 71.47% |
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 | 96.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.24% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.71% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.99% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.31% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.31% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.63% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.39% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.04% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.95% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.84% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.14% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.19% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.45% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.10% | 89.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10084065 |
| LOTUS | LTS0244881 |
| wikiData | Q77375945 |