1H-pyrazol-4-yl acetate
| Internal ID | 5def8a74-973e-4cd1-9c7b-11ec2d947d6d |
| Taxonomy | Organoheterocyclic compounds > Azoles > Pyrazoles |
| IUPAC Name | 1H-pyrazol-4-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H6N2O2/c1-4(8)9-5-2-6-7-3-5/h2-3H,1H3,(H,6,7) |
| InChI Key | ICQDUCCVPTUNTD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 55.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6156 | 61.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8579 | 85.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9706 | 97.06% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein inhibitior | - | 0.9916 | 99.16% |
| P-glycoprotein substrate | - | 0.9748 | 97.48% |
| CYP3A4 substrate | - | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 0.5765 | 57.65% |
| CYP2D6 substrate | - | 0.9056 | 90.56% |
| CYP3A4 inhibition | - | 0.9042 | 90.42% |
| CYP2C9 inhibition | - | 0.7576 | 75.76% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.5535 | 55.35% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8240 | 82.40% |
| Carcinogenicity (trinary) | Non-required | 0.5268 | 52.68% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | + | 0.9769 | 97.69% |
| Skin irritation | - | 0.6766 | 67.66% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7606 | 76.06% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.6415 | 64.15% |
| Estrogen receptor binding | - | 0.9722 | 97.22% |
| Androgen receptor binding | - | 0.9096 | 90.96% |
| Thyroid receptor binding | - | 0.8433 | 84.33% |
| Glucocorticoid receptor binding | - | 0.8777 | 87.77% |
| Aromatase binding | - | 0.8312 | 83.12% |
| PPAR gamma | - | 0.9196 | 91.96% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | - | 0.7224 | 72.24% |
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 | 94.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.09% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.77% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.92% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.43% | 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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| There are no matching plants. |
| PubChem | 15383345 |
| LOTUS | LTS0256422 |
| wikiData | Q105111113 |