Ligustrazine hydrochloride
| Internal ID | 795ea717-28b2-4e97-88c6-11ca992de2d3 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,3,5,6-tetramethylpyrazine;hydrochloride |
| SMILES (Canonical) | CC1=C(N=C(C(=N1)C)C)C.Cl |
| SMILES (Isomeric) | CC1=C(N=C(C(=N1)C)C)C.Cl |
| InChI | InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H |
| InChI Key | RQKFOGXUTRDQPB-UHFFFAOYSA-N |
| Popularity | 1,064 references in papers |
| Molecular Formula | C8H13ClN2 |
| Molecular Weight | 172.65 g/mol |
| Exact Mass | 172.0767261 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:932841 |
| Ligustrazine hydrochloride |
| 76494-51-4 |
| 2,3,5,6-tetramethylpyrazine hydrochloride |
| Ligustrazine HCl |
| 2,3,5,6-tetramethylpyrazine;hydrochloride |
| 126400-81-5 |
| MFCD01109103 |
| 7YYD00RL0S |
| Ligustrazine (hydrochloride) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.6722 | 67.22% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5253 | 52.53% |
| OATP2B1 inhibitior | - | 0.8692 | 86.92% |
| OATP1B1 inhibitior | + | 0.9818 | 98.18% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8666 | 86.66% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.9913 | 99.13% |
| CYP3A4 substrate | - | 0.7995 | 79.95% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | - | 0.8563 | 85.63% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.6022 | 60.22% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | + | 0.5089 | 50.89% |
| CYP2C8 inhibition | - | 0.9841 | 98.41% |
| CYP inhibitory promiscuity | - | 0.7867 | 78.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5793 | 57.93% |
| Eye corrosion | - | 0.8351 | 83.51% |
| Eye irritation | + | 0.9628 | 96.28% |
| Skin irritation | + | 0.6162 | 61.62% |
| Skin corrosion | - | 0.5598 | 55.98% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6614 | 66.14% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5052 | 50.52% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6255 | 62.55% |
| Acute Oral Toxicity (c) | III | 0.6923 | 69.23% |
| Estrogen receptor binding | - | 0.9075 | 90.75% |
| Androgen receptor binding | - | 0.7642 | 76.42% |
| Thyroid receptor binding | - | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | - | 0.8803 | 88.03% |
| Aromatase binding | - | 0.7922 | 79.22% |
| PPAR gamma | - | 0.8399 | 83.99% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6051 | 60.51% |
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 | 85.56% | 93.65% |
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