2-(1-Hydroxy-1-methylethyl)-3-methoxypyrazine
| Internal ID | e5e818cf-5d9c-4093-bd24-49332097a240 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines |
| IUPAC Name | 2-(3-methoxypyrazin-2-yl)propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12N2O2/c1-8(2,11)6-7(12-3)10-5-4-9-6/h4-5,11H,1-3H3 |
| InChI Key | YBXACVMNCAABPZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 55.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 38346-80-4 |
| 2-(3-methoxypyrazin-2-yl)propan-2-ol |
| EN300-1666258 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.7688 | 76.88% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8900 | 89.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.9326 | 93.26% |
| CYP3A4 substrate | - | 0.6607 | 66.07% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7638 | 76.38% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.5416 | 54.16% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | + | 0.5231 | 52.31% |
| CYP2C8 inhibition | - | 0.8487 | 84.87% |
| CYP inhibitory promiscuity | - | 0.8432 | 84.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | + | 0.9536 | 95.36% |
| Skin irritation | - | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5259 | 52.59% |
| Micronuclear | + | 0.5574 | 55.74% |
| Hepatotoxicity | + | 0.5608 | 56.08% |
| skin sensitisation | - | 0.8380 | 83.80% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7105 | 71.05% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | - | 0.9141 | 91.41% |
| Androgen receptor binding | - | 0.8709 | 87.09% |
| Thyroid receptor binding | - | 0.5665 | 56.65% |
| Glucocorticoid receptor binding | - | 0.8911 | 89.11% |
| Aromatase binding | - | 0.7937 | 79.37% |
| PPAR gamma | - | 0.9040 | 90.40% |
| Honey bee toxicity | - | 0.9525 | 95.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9396 | 93.96% |
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 | 92.42% | 96.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.55% | 94.97% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.55% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.30% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.22% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.75% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.38% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.64% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.15% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91666000 |
| LOTUS | LTS0135109 |
| wikiData | Q104201547 |