4-Methylpyrazole-3(5)-carboxylic acid
| Internal ID | ed3f4214-6a0d-4569-8589-70a8d8d8a445 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Pyrazoles > Pyrazole carboxylic acids and derivatives |
| IUPAC Name | 4-methylpyrazole-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H6N2O2/c1-4-2-6-7(3-4)5(8)9/h2-3H,1H3,(H,8,9) |
| InChI Key | QWAVQVCZEIBDLE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 55.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 4-methylpyrazole-3(5)-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.6566 | 65.66% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6845 | 68.45% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.9633 | 96.33% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9039 | 90.39% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9820 | 98.20% |
| CYP3A4 substrate | - | 0.7413 | 74.13% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.9638 | 96.38% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.9336 | 93.36% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8939 | 89.39% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5091 | 50.91% |
| Eye corrosion | - | 0.9260 | 92.60% |
| Eye irritation | + | 0.9547 | 95.47% |
| Skin irritation | - | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6628 | 66.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8226 | 82.26% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9153 | 91.53% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5869 | 58.69% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | - | 0.9038 | 90.38% |
| Androgen receptor binding | - | 0.9270 | 92.70% |
| Thyroid receptor binding | - | 0.8647 | 86.47% |
| Glucocorticoid receptor binding | - | 0.9245 | 92.45% |
| Aromatase binding | - | 0.8705 | 87.05% |
| PPAR gamma | - | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.9899 | 98.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5549 | 55.49% |
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 | 93.57% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.65% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.96% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.20% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21865837 |
| LOTUS | LTS0244165 |
| wikiData | Q105229058 |