N-[(4-methoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine
| Internal ID | 7f0a14cf-239d-492f-be7e-988bc2dc4c17 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | N-[(4-methoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N2O2/c1-17-12-7-11(9-14-16)15-13(8-12)10-5-3-2-4-6-10/h2-9,16H,1H3 |
| InChI Key | PXFUULIZLQXHKZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12N2O2 |
| Molecular Weight | 228.25 g/mol |
| Exact Mass | 228.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 54.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(4-methoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-4-methoxy-6-phenylpyridin-2-ylmethylidenehydroxylamine.jpg "2D Structure of N-[(4-methoxy-6-phenyl-2-pyridinyl)methylidene]hydroxylamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.6458 | 64.58% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8959 | 89.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9418 | 94.18% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4607 | 46.07% |
| P-glycoprotein inhibitior | - | 0.9145 | 91.45% |
| P-glycoprotein substrate | - | 0.9454 | 94.54% |
| CYP3A4 substrate | - | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.5780 | 57.80% |
| CYP2C9 inhibition | - | 0.7544 | 75.44% |
| CYP2C19 inhibition | + | 0.5359 | 53.59% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | + | 0.6406 | 64.06% |
| CYP2C8 inhibition | + | 0.6795 | 67.95% |
| CYP inhibitory promiscuity | + | 0.6401 | 64.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7309 | 73.09% |
| Carcinogenicity (trinary) | Non-required | 0.4465 | 44.65% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | + | 0.8590 | 85.90% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4934 | 49.34% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5907 | 59.07% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.8543 | 85.43% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | + | 0.5996 | 59.96% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | + | 0.8916 | 89.16% |
| PPAR gamma | + | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7827 | 78.27% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.61% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.68% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.46% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.85% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.62% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.87% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.65% | 97.53% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.40% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.62% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.09% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.81% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.87% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.94% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.84% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.71% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 152774257 |
| LOTUS | LTS0039323 |
| wikiData | Q104195510 |