2-(1-Hydroxy-1-methylethyl)-5-(1-methylethyl)pyrazine
| Internal ID | ca4baf5e-3405-4f7d-b08a-c3ec53893c49 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2-(5-propan-2-ylpyrazin-2-yl)propan-2-ol |
| SMILES (Canonical) | CC(C)C1=CN=C(C=N1)C(C)(C)O |
| SMILES (Isomeric) | CC(C)C1=CN=C(C=N1)C(C)(C)O |
| InChI | InChI=1S/C10H16N2O/c1-7(2)8-5-12-9(6-11-8)10(3,4)13/h5-7,13H,1-4H3 |
| InChI Key | SEQOBFCOIPROTR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16N2O |
| Molecular Weight | 180.25 g/mol |
| Exact Mass | 180.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 46.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SEQOBFCOIPROTR-UHFFFAOYSA- |
| SEQOBFCOIPROTR-UHFFFAOYSA-N |
| 2-(5-Isopropyl-pyrazin-2-yl)-propan-2-ol |
| 2-(1-Hydroxy-1-methylethyl)-5-(1-methylethyl)pyrazine |
| InChI=1/C10H16N2O/c1-7(2)8-5-12-9(6-11-8)10(3,4)13/h5-7,13H,1-4H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.5322 | 53.22% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8430 | 84.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9581 | 95.81% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6828 | 68.28% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.7730 | 77.30% |
| CYP2C9 inhibition | - | 0.9429 | 94.29% |
| CYP2C19 inhibition | - | 0.8478 | 84.78% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7629 | 76.29% |
| CYP2C8 inhibition | - | 0.8734 | 87.34% |
| CYP inhibitory promiscuity | - | 0.9208 | 92.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6477 | 64.77% |
| Eye corrosion | - | 0.9581 | 95.81% |
| Eye irritation | + | 0.9085 | 90.85% |
| Skin irritation | + | 0.5241 | 52.41% |
| Skin corrosion | - | 0.7511 | 75.11% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6334 | 63.34% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7857 | 78.57% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | - | 0.7971 | 79.71% |
| Androgen receptor binding | - | 0.8486 | 84.86% |
| Thyroid receptor binding | - | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | - | 0.8186 | 81.86% |
| Aromatase binding | - | 0.7431 | 74.31% |
| PPAR gamma | - | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.9565 | 95.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9614 | 96.14% |
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 | 89.61% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.57% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.50% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.43% | 93.65% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.63% | 97.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.95% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.30% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11535672 |
| LOTUS | LTS0103692 |
| wikiData | Q77515288 |