Arecolidine
| Internal ID | fc5e373e-9922-439c-9402-69476ff6f0e8 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines |
| IUPAC Name | 3,4-dimethoxy-1-methyl-2H-pyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13NO2/c1-9-5-4-7(10-2)8(6-9)11-3/h4-5H,6H2,1-3H3 |
| InChI Key | MYDYIGNXMHUFGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H13NO2 |
| Molecular Weight | 155.19 g/mol |
| Exact Mass | 155.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 21.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 57680-57-6 |
| 3,4-dimethoxy-1-methyl-2H-pyridine |
| SCHEMBL29431819 |
| CHEBI:229053 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8853 | 88.53% |
| Caco-2 | + | 0.9022 | 90.22% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5451 | 54.51% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.9581 | 95.81% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.8929 | 89.29% |
| CYP3A4 substrate | - | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.5449 | 54.49% |
| CYP2D6 substrate | + | 0.4054 | 40.54% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.8294 | 82.94% |
| CYP2D6 inhibition | - | 0.7139 | 71.39% |
| CYP1A2 inhibition | - | 0.7362 | 73.62% |
| CYP2C8 inhibition | - | 0.9792 | 97.92% |
| CYP inhibitory promiscuity | - | 0.8656 | 86.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5270 | 52.70% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | + | 0.8612 | 86.12% |
| Skin irritation | - | 0.6713 | 67.13% |
| Skin corrosion | - | 0.8327 | 83.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5771 | 57.71% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7159 | 71.59% |
| skin sensitisation | - | 0.7873 | 78.73% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6322 | 63.22% |
| Acute Oral Toxicity (c) | III | 0.6522 | 65.22% |
| Estrogen receptor binding | - | 0.9824 | 98.24% |
| Androgen receptor binding | - | 0.9488 | 94.88% |
| Thyroid receptor binding | - | 0.8490 | 84.90% |
| Glucocorticoid receptor binding | - | 0.8848 | 88.48% |
| Aromatase binding | - | 0.8105 | 81.05% |
| PPAR gamma | - | 0.9203 | 92.03% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9001 | 90.01% |
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 | 93.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 95.56% |
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