1-Hydroxy-6-(1-hydroxy-2-methylpropyl)-3-(2-methylpropyl)pyrazin-2-one
| Internal ID | 648fc0c8-3007-4959-81dd-5ef4c8d50995 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 1-hydroxy-6-(1-hydroxy-2-methylpropyl)-3-(2-methylpropyl)pyrazin-2-one |
| SMILES (Canonical) | CC(C)CC1=NC=C(N(C1=O)O)C(C(C)C)O |
| SMILES (Isomeric) | CC(C)CC1=NC=C(N(C1=O)O)C(C(C)C)O |
| InChI | InChI=1S/C12H20N2O3/c1-7(2)5-9-12(16)14(17)10(6-13-9)11(15)8(3)4/h6-8,11,15,17H,5H2,1-4H3 |
| InChI Key | QTTAJMQGQJRLDK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20N2O3 |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 73.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2240-12-2 |
| DTXSID80326755 |
| NSC-613947 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8571 | 85.71% |
| Caco-2 | + | 0.5085 | 50.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8137 | 81.37% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein substrate | - | 0.9074 | 90.74% |
| CYP3A4 substrate | - | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.8398 | 83.98% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.8734 | 87.34% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.9617 | 96.17% |
| CYP inhibitory promiscuity | - | 0.8251 | 82.51% |
| UGT catelyzed | + | 0.8159 | 81.59% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.5803 | 58.03% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.6605 | 66.05% |
| Skin irritation | - | 0.8018 | 80.18% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5619 | 56.19% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6076 | 60.76% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | - | 0.6796 | 67.96% |
| Androgen receptor binding | - | 0.6824 | 68.24% |
| Thyroid receptor binding | + | 0.5606 | 56.06% |
| Glucocorticoid receptor binding | - | 0.4714 | 47.14% |
| Aromatase binding | - | 0.6324 | 63.24% |
| PPAR gamma | - | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6230 | 62.30% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.23% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.09% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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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| PubChem | 356804 |
| LOTUS | LTS0043540 |
| wikiData | Q77424624 |