4-Styrylpyridazine
| Internal ID | 1db98375-567d-49d1-89c0-22ea60394c7b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4-[(E)-2-phenylethenyl]pyridazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10N2/c1-2-4-11(5-3-1)6-7-12-8-9-13-14-10-12/h1-10H/b7-6+ |
| InChI Key | WHUUTUUXTSPPDS-VOTSOKGWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H10N2 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.084398327 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 4-[(E)-styryl]pyridazine |
| 39816-19-8 |
| 35782-28-6 |
| 4Styrylpyridazine |
| 4-[(E)-2-Phenylethenyl]pyridazine |
| MFCD00078354 |
| 4 Styrylpyridazine |
| Pyridazine,4-(2-phenylethenyl)- |
| NSC283144 |
| (E)-4-styrylpyridazine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6570 | 65.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9599 | 95.99% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7115 | 71.15% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9751 | 97.51% |
| CYP3A4 substrate | - | 0.7489 | 74.89% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.5071 | 50.71% |
| CYP2C9 inhibition | - | 0.5691 | 56.91% |
| CYP2C19 inhibition | - | 0.6958 | 69.58% |
| CYP2D6 inhibition | - | 0.7540 | 75.40% |
| CYP1A2 inhibition | + | 0.9335 | 93.35% |
| CYP2C8 inhibition | - | 0.6391 | 63.91% |
| CYP inhibitory promiscuity | + | 0.6826 | 68.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.8900 | 89.00% |
| Eye irritation | + | 0.9776 | 97.76% |
| Skin irritation | + | 0.7548 | 75.48% |
| Skin corrosion | - | 0.8646 | 86.46% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5994 | 59.94% |
| Micronuclear | + | 0.5901 | 59.01% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5196 | 51.96% |
| Acute Oral Toxicity (c) | III | 0.4844 | 48.44% |
| Estrogen receptor binding | + | 0.8653 | 86.53% |
| Androgen receptor binding | - | 0.6201 | 62.01% |
| Thyroid receptor binding | - | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | - | 0.7174 | 71.74% |
| Aromatase binding | + | 0.8791 | 87.91% |
| PPAR gamma | + | 0.5616 | 56.16% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7181 | 71.81% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.75% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.84% | 94.08% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.43% | 92.51% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.08% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.05% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.58% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.60% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.77% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.01% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.53% | 93.99% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.51% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.24% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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