4-Ethyl-2-hydroxyimino-5-nitrohex-3-enamide
| Internal ID | 3eb8265c-55c7-469a-b174-fccd16efdec6 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Oximes > Ketoximes |
| IUPAC Name | 4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12) |
| InChI Key | MZAGXDHQGXUDDX-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H13N3O4 |
| Molecular Weight | 215.21 g/mol |
| Exact Mass | 215.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide |
| 138472-01-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6572 | 65.72% |
| Caco-2 | + | 0.5408 | 54.08% |
| Blood Brain Barrier | + | 0.6649 | 66.49% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6337 | 63.37% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein substrate | - | 0.8733 | 87.33% |
| CYP3A4 substrate | - | 0.5859 | 58.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8205 | 82.05% |
| CYP2C9 inhibition | - | 0.7321 | 73.21% |
| CYP2C19 inhibition | - | 0.6868 | 68.68% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.6949 | 69.49% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.4454 | 44.54% |
| Eye corrosion | - | 0.9638 | 96.38% |
| Eye irritation | - | 0.7074 | 70.74% |
| Skin irritation | - | 0.7070 | 70.70% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6819 | 68.19% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7898 | 78.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8045 | 80.45% |
| Acute Oral Toxicity (c) | III | 0.7534 | 75.34% |
| Estrogen receptor binding | - | 0.7605 | 76.05% |
| Androgen receptor binding | - | 0.5501 | 55.01% |
| Thyroid receptor binding | - | 0.7441 | 74.41% |
| Glucocorticoid receptor binding | - | 0.7918 | 79.18% |
| Aromatase binding | - | 0.8583 | 85.83% |
| PPAR gamma | - | 0.8545 | 85.45% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.6982 | 69.82% |
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 | 95.78% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.76% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.52% | 96.95% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.68% | 97.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.08% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.29% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.01% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.45% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.85% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.62% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.93% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6809956 |
| LOTUS | LTS0182694 |
| wikiData | Q104172189 |