2-[(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethanol
| Internal ID | a3c6d1bf-ce9e-4ef7-9930-f9a9ddd33e99 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyridines |
| IUPAC Name | 2-[(6,8-dibromo-5,7-dimethylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14Br2N2OS/c1-7-10(13)8(2)16-9(6-18-4-3-17)5-15-12(16)11(7)14/h5,17H,3-4,6H2,1-2H3 |
| InChI Key | IKMDAJQFLYGHII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14Br2N2OS |
| Molecular Weight | 394.13 g/mol |
| Exact Mass | 393.91731 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 2-(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-ylmethylsulfanyl)-ethanol |
| 2-[(6,8-dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethanol |
![2D Structure of 2-[(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/2-68-dibromo-57-dimethyl-imidazo12-apyridin-3-ylmethylsulfanylethanol.jpg "2D Structure of 2-[(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5321 | 53.21% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7315 | 73.15% |
| P-glycoprotein inhibitior | - | 0.9239 | 92.39% |
| P-glycoprotein substrate | - | 0.7645 | 76.45% |
| CYP3A4 substrate | - | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.7818 | 78.18% |
| CYP2C9 inhibition | - | 0.7013 | 70.13% |
| CYP2C19 inhibition | - | 0.6017 | 60.17% |
| CYP2D6 inhibition | - | 0.6856 | 68.56% |
| CYP1A2 inhibition | + | 0.5581 | 55.81% |
| CYP2C8 inhibition | - | 0.6686 | 66.86% |
| CYP inhibitory promiscuity | - | 0.5644 | 56.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8722 | 87.22% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8090 | 80.90% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4693 | 46.93% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7389 | 73.89% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.5957 | 59.57% |
| Estrogen receptor binding | - | 0.6366 | 63.66% |
| Androgen receptor binding | - | 0.7552 | 75.52% |
| Thyroid receptor binding | - | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.7862 | 78.62% |
| Aromatase binding | - | 0.5666 | 56.66% |
| PPAR gamma | - | 0.5253 | 52.53% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6377 | 63.77% |
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 | 90.57% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.13% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.41% | 97.36% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.31% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.78% | 89.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 511752 |
| LOTUS | LTS0218229 |
| wikiData | Q105114740 |