4-Ethylhexa-2,4-dienamide
| Internal ID | 133f1a47-7247-4c3c-bab4-7099213cbff6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | 4-ethylhexa-2,4-dienamide |
| SMILES (Canonical) | CCC(=CC)C=CC(=O)N |
| SMILES (Isomeric) | CCC(=CC)C=CC(=O)N |
| InChI | InChI=1S/C8H13NO/c1-3-7(4-2)5-6-8(9)10/h3,5-6H,4H2,1-2H3,(H2,9,10) |
| InChI Key | JNXGEGMYGREXAA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H13NO |
| Molecular Weight | 139.19 g/mol |
| Exact Mass | 139.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL9367267 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.9438 | 94.38% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9357 | 93.57% |
| CYP2C9 inhibition | - | 0.7801 | 78.01% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.6143 | 61.43% |
| CYP2C8 inhibition | - | 0.9351 | 93.51% |
| CYP inhibitory promiscuity | - | 0.7921 | 79.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.3989 | 39.89% |
| Eye corrosion | + | 0.5615 | 56.15% |
| Eye irritation | + | 0.9753 | 97.53% |
| Skin irritation | - | 0.6623 | 66.23% |
| Skin corrosion | - | 0.8609 | 86.09% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6966 | 69.66% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6028 | 60.28% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | - | 0.9082 | 90.82% |
| Androgen receptor binding | - | 0.8752 | 87.52% |
| Thyroid receptor binding | - | 0.8821 | 88.21% |
| Glucocorticoid receptor binding | - | 0.8271 | 82.71% |
| Aromatase binding | - | 0.8356 | 83.56% |
| PPAR gamma | - | 0.9296 | 92.96% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5552 | 55.52% |
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 | 94.18% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.59% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.79% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.76% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.25% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146360 |
| LOTUS | LTS0225431 |
| wikiData | Q104169712 |