Methyl 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate bromide
| Internal ID | d209f90c-87f8-4431-99ae-d36fa2841107 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | methyl 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate bromide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H |
| InChI Key | AXOJRQLKMVSHHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H14BrNO2 |
| Molecular Weight | 236.11 g/mol |
| Exact Mass | 235.02079 g/mol |
| Topological Polar Surface Area (TPSA) | 30.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7863 | 78.63% |
| Caco-2 | + | 0.9559 | 95.59% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6885 | 68.85% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.9633 | 96.33% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9908 | 99.08% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.5698 | 56.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.9813 | 98.13% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.8199 | 81.99% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7873 | 78.73% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9280 | 92.80% |
| Eye irritation | + | 0.7637 | 76.37% |
| Skin irritation | - | 0.6340 | 63.40% |
| Skin corrosion | - | 0.7882 | 78.82% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7181 | 71.81% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | - | 0.9711 | 97.11% |
| Androgen receptor binding | - | 0.7878 | 78.78% |
| Thyroid receptor binding | - | 0.8920 | 89.20% |
| Glucocorticoid receptor binding | - | 0.9127 | 91.27% |
| Aromatase binding | - | 0.8288 | 82.88% |
| PPAR gamma | - | 0.9407 | 94.07% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7215 | 72.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.27% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.36% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15487167 |
| NPASS | NPC270412 |
| ChEMBL | CHEMBL449209 |