2-Hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine
| Internal ID | 2275e352-dbd9-4477-97e8-c75d9987e992 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | N-(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)hydroxylamine |
| SMILES (Canonical) | CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NO |
| SMILES (Isomeric) | CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NO |
| InChI | InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16) |
| InChI Key | DCVWQAGUQFBCTF-UHFFFAOYSA-N |
| Popularity | 84 references in papers |
| Molecular Formula | C13H12N4O |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 63.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| N-hydroxy-PHIP |
| 2-hydroxyamino-PhIP |
| 2-Hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine |
| N-OH-PhIP |
| 2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine |
| DTXSID50154406 |
| JC2M95KK23 |
| CHEBI:133920 |
| N-(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)hydroxylamine |
| 2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-1-methyl-6-phenyl-, oxime |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | + | 0.6479 | 64.79% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7341 | 73.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9619 | 96.19% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5606 | 56.06% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.8243 | 82.43% |
| CYP3A4 substrate | - | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | + | 0.5433 | 54.33% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.6149 | 61.49% |
| CYP2D6 inhibition | - | 0.7414 | 74.14% |
| CYP1A2 inhibition | + | 0.6987 | 69.87% |
| CYP2C8 inhibition | - | 0.6166 | 61.66% |
| CYP inhibitory promiscuity | + | 0.7547 | 75.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Danger | 0.4362 | 43.62% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8693 | 86.93% |
| Skin irritation | - | 0.6692 | 66.92% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6165 | 61.65% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6453 | 64.53% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7048 | 70.48% |
| Acute Oral Toxicity (c) | III | 0.5426 | 54.26% |
| Estrogen receptor binding | + | 0.9066 | 90.66% |
| Androgen receptor binding | + | 0.6406 | 64.06% |
| Thyroid receptor binding | + | 0.7852 | 78.52% |
| Glucocorticoid receptor binding | + | 0.7919 | 79.19% |
| Aromatase binding | + | 0.8401 | 84.01% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5242 | 52.42% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.02% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.62% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.99% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.52% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.47% | 92.97% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.95% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.85% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.37% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.32% | 92.67% |
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 | 104954 |
| LOTUS | LTS0231576 |
| wikiData | Q83021631 |