1H-Pyrazole, 1,3-dimethyl-
| Internal ID | d69f1260-681d-42e1-b000-83daf8a895e4 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Pyrazoles |
| IUPAC Name | 1,3-dimethylpyrazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3 |
| InChI Key | NODLZCJDRXTSJO-UHFFFAOYSA-N |
| Popularity | 58 references in papers |
| Molecular Formula | C5H8N2 |
| Molecular Weight | 96.13 g/mol |
| Exact Mass | 96.068748264 g/mol |
| Topological Polar Surface Area (TPSA) | 17.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1,3-Dimethyl-1H-pyrazole |
| 1H-Pyrazole, 1,3-dimethyl- |
| DTXSID90219523 |
| NSC 190569 |
| RefChem:438924 |
| DTXCID40142014 |
| 689-662-5 |
| 1,3-Dimethylpyrazole |
| 2,5-Dimethylpyrazole |
| Pyrazole, 1,3-dimethyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.7803 | 78.03% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7705 | 77.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9718 | 97.18% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | - | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | - | 0.9447 | 94.47% |
| CYP2C9 inhibition | - | 0.9501 | 95.01% |
| CYP2C19 inhibition | - | 0.7845 | 78.45% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | - | 0.9794 | 97.94% |
| CYP inhibitory promiscuity | - | 0.9131 | 91.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.4027 | 40.27% |
| Eye corrosion | - | 0.8318 | 83.18% |
| Eye irritation | + | 0.9417 | 94.17% |
| Skin irritation | + | 0.5615 | 56.15% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7604 | 76.04% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4800 | 48.00% |
| Acute Oral Toxicity (c) | II | 0.5120 | 51.20% |
| Estrogen receptor binding | - | 0.9519 | 95.19% |
| Androgen receptor binding | - | 0.7445 | 74.45% |
| Thyroid receptor binding | - | 0.8523 | 85.23% |
| Glucocorticoid receptor binding | - | 0.8904 | 89.04% |
| Aromatase binding | - | 0.9049 | 90.49% |
| PPAR gamma | - | 0.9004 | 90.04% |
| Honey bee toxicity | - | 0.9831 | 98.31% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7883 | 78.83% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.81% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.32% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.75% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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