N-[1-[4-(5-oxohexa-1,3-dienyl)-1,3-thiazol-2-yl]ethyl]acetamide
| Internal ID | 27d99390-3c52-4dbd-b689-7c3d5676e592 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | N-[1-[4-(5-oxohexa-1,3-dienyl)-1,3-thiazol-2-yl]ethyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N2O2S/c1-9(16)6-4-5-7-12-8-18-13(15-12)10(2)14-11(3)17/h4-8,10H,1-3H3,(H,14,17) |
| InChI Key | YKHHKBSKLKQAKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O2S |
| Molecular Weight | 264.35 g/mol |
| Exact Mass | 264.09324893 g/mol |
| Topological Polar Surface Area (TPSA) | 87.30 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[1-[4-(5-oxohexa-1,3-dienyl)-1,3-thiazol-2-yl]ethyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-4-5-oxohexa-13-dienyl-13-thiazol-2-ylethylacetamide.jpg "2D Structure of N-[1-[4-(5-oxohexa-1,3-dienyl)-1,3-thiazol-2-yl]ethyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.6801 | 68.01% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4748 | 47.48% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.7836 | 78.36% |
| CYP3A4 substrate | - | 0.5588 | 55.88% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.6280 | 62.80% |
| CYP2C9 inhibition | - | 0.5616 | 56.16% |
| CYP2C19 inhibition | - | 0.6718 | 67.18% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | + | 0.5993 | 59.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.4186 | 41.86% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.7053 | 70.53% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4832 | 48.32% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5289 | 52.89% |
| Acute Oral Toxicity (c) | III | 0.6730 | 67.30% |
| Estrogen receptor binding | - | 0.4830 | 48.30% |
| Androgen receptor binding | - | 0.7544 | 75.44% |
| Thyroid receptor binding | - | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | - | 0.5688 | 56.88% |
| Aromatase binding | + | 0.6938 | 69.38% |
| PPAR gamma | - | 0.6930 | 69.30% |
| Honey bee toxicity | - | 0.9424 | 94.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6534 | 65.34% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.94% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.26% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 85.26% | 81.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.62% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.32% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.21% | 93.10% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.22% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.78% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.07% | 85.30% |
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 | 162909419 |
| LOTUS | LTS0172049 |
| wikiData | Q105349684 |