N-(2,5-Dihydroxyphenyl)pyridinium(1+)
| Internal ID | e24567c1-fc25-423c-b692-90f25c56d2bd |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | 2-pyridin-1-ium-1-ylbenzene-1,4-diol |
| SMILES (Canonical) | C1=CC=[N+](C=C1)C2=C(C=CC(=C2)O)O |
| SMILES (Isomeric) | C1=CC=[N+](C=C1)C2=C(C=CC(=C2)O)O |
| InChI | InChI=1S/C11H9NO2/c13-9-4-5-11(14)10(8-9)12-6-2-1-3-7-12/h1-8H,(H-,13,14)/p+1 |
| InChI Key | BYQQTWROSPBRIU-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10NO2+ |
| Molecular Weight | 188.20 g/mol |
| Exact Mass | 188.071153562 g/mol |
| Topological Polar Surface Area (TPSA) | 44.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-Pyridiniohydroquinone |
| 2-pyridin-1-ium-1-ylbenzene-1,4-diol |
| SCHEMBL458456 |
| CHEBI:173895 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7970 | 79.70% |
| Caco-2 | + | 0.8917 | 89.17% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8287 | 82.87% |
| P-glycoprotein inhibitior | - | 0.9654 | 96.54% |
| P-glycoprotein substrate | - | 0.9748 | 97.48% |
| CYP3A4 substrate | - | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7907 | 79.07% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | + | 0.6211 | 62.11% |
| CYP2C19 inhibition | + | 0.5300 | 53.00% |
| CYP2D6 inhibition | - | 0.7062 | 70.62% |
| CYP1A2 inhibition | - | 0.5667 | 56.67% |
| CYP2C8 inhibition | - | 0.8552 | 85.52% |
| CYP inhibitory promiscuity | + | 0.7815 | 78.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5139 | 51.39% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.9910 | 99.10% |
| Skin irritation | - | 0.7285 | 72.85% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7888 | 78.88% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7408 | 74.08% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6010 | 60.10% |
| Acute Oral Toxicity (c) | III | 0.5548 | 55.48% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | + | 0.7565 | 75.65% |
| PPAR gamma | + | 0.7900 | 79.00% |
| Honey bee toxicity | - | 0.9513 | 95.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4227 | 42.27% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.20% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.94% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.33% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
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