3-acetamidopyrazine-2-carboxylic Acid
| Internal ID | d3b92de3-00e2-4956-8d7c-301d7443510f |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Pyrazine carboxylic acids and derivatives > Pyrazine carboxylic acids |
| IUPAC Name | 3-acetamidopyrazine-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC1=NC=CN=C1C(=O)O |
| SMILES (Isomeric) | CC(=O)NC1=NC=CN=C1C(=O)O |
| InChI | InChI=1S/C7H7N3O3/c1-4(11)10-6-5(7(12)13)8-2-3-9-6/h2-3H,1H3,(H,12,13)(H,9,10,11) |
| InChI Key | DFHJWBVMALKEHL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H7N3O3 |
| Molecular Weight | 181.15 g/mol |
| Exact Mass | 181.04874109 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 226559-50-8 |
| Hypnosin |
| 2-Pyrazinecarboxylicacid, 3-(acetylamino)- |
| SCHEMBL8324829 |
| DTXSID10441006 |
| 3-acetamidopyrazine-2-carboxylicAcid |
| AKOS012565402 |
| EN300-4270750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7681 | 76.81% |
| Caco-2 | - | 0.8801 | 88.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8069 | 80.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9613 | 96.13% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein substrate | - | 0.9317 | 93.17% |
| CYP3A4 substrate | - | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.9209 | 92.09% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.9712 | 97.12% |
| CYP1A2 inhibition | - | 0.7481 | 74.81% |
| CYP2C8 inhibition | - | 0.9707 | 97.07% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8126 | 81.26% |
| Carcinogenicity (trinary) | Non-required | 0.7322 | 73.22% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | + | 0.8246 | 82.46% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7270 | 72.70% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | - | 0.9388 | 93.88% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7212 | 72.12% |
| Acute Oral Toxicity (c) | III | 0.4588 | 45.88% |
| Estrogen receptor binding | - | 0.9066 | 90.66% |
| Androgen receptor binding | - | 0.8568 | 85.68% |
| Thyroid receptor binding | - | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | - | 0.7305 | 73.05% |
| Aromatase binding | - | 0.7191 | 71.91% |
| PPAR gamma | - | 0.8989 | 89.89% |
| Honey bee toxicity | - | 0.9661 | 96.61% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8059 | 80.59% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.16% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.29% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.06% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.75% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.12% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10511603 |
| LOTUS | LTS0033288 |
| wikiData | Q75065156 |