(2Z)-4-methoxy-2-(nitrosomethylidene)-6-pyridin-2-yl-1H-pyridine
| Internal ID | 790a2310-3564-4cf5-a4d2-550bf87a883c |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines |
| IUPAC Name | (2Z)-4-methoxy-2-(nitrosomethylidene)-6-pyridin-2-yl-1H-pyridine |
| SMILES (Canonical) | COC1=CC(=CN=O)NC(=C1)C2=CC=CC=N2 |
| SMILES (Isomeric) | COC1=C/C(=C/N=O)/NC(=C1)C2=CC=CC=N2 |
| InChI | InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,15H,1H3/b9-8- |
| InChI Key | IPIFYDJKEIWQCW-HJWRWDBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.23 g/mol |
| Exact Mass | 229.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7984 | 79.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8192 | 81.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5877 | 58.77% |
| P-glycoprotein inhibitior | - | 0.9119 | 91.19% |
| P-glycoprotein substrate | - | 0.6846 | 68.46% |
| CYP3A4 substrate | + | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | + | 0.7040 | 70.40% |
| CYP2C9 inhibition | - | 0.7012 | 70.12% |
| CYP2C19 inhibition | + | 0.6258 | 62.58% |
| CYP2D6 inhibition | - | 0.8351 | 83.51% |
| CYP1A2 inhibition | + | 0.7565 | 75.65% |
| CYP2C8 inhibition | + | 0.5229 | 52.29% |
| CYP inhibitory promiscuity | + | 0.9276 | 92.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.3510 | 35.10% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | + | 0.8409 | 84.09% |
| Skin irritation | - | 0.7356 | 73.56% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5606 | 56.06% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5399 | 53.99% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | + | 0.9016 | 90.16% |
| Androgen receptor binding | + | 0.5974 | 59.74% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.7418 | 74.18% |
| Aromatase binding | + | 0.8799 | 87.99% |
| PPAR gamma | + | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.7929 | 79.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.8035 | 80.35% |
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 | 94.99% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.79% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.41% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.11% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.69% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.43% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.42% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.42% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.77% | 94.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.71% | 92.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.76% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.91% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.63% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.08% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5381230 |
| LOTUS | LTS0238755 |
| wikiData | Q105117262 |