Cetyl vinyl ether
| Internal ID | abcc2a56-60fe-43f6-ba29-ad8311660049 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds |
| IUPAC Name | 1-ethenoxyhexadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-4-2/h4H,2-3,5-18H2,1H3 |
| InChI Key | UKDKWYQGLUUPBF-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C18H36O |
| Molecular Weight | 268.50 g/mol |
| Exact Mass | 268.276615768 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| Vinyl cetyl ether |
| 822-28-6 |
| Hexadecane, 1-(ethenyloxy)- |
| Ether, hexadecyl vinyl |
| Hexadecyl vinyl ether |
| UNII-1WG4T76R4I |
| 1WG4T76R4I |
| EINECS 212-495-2 |
| NSC 71000 |
| NSC-71000 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7469 | 74.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3819 | 38.19% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein substrate | - | 0.9430 | 94.30% |
| CYP3A4 substrate | - | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7142 | 71.42% |
| CYP3A4 inhibition | - | 0.9556 | 95.56% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | + | 0.5732 | 57.32% |
| CYP2C8 inhibition | - | 0.8091 | 80.91% |
| CYP inhibitory promiscuity | - | 0.6773 | 67.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6072 | 60.72% |
| Eye corrosion | + | 0.9239 | 92.39% |
| Eye irritation | + | 0.9121 | 91.21% |
| Skin irritation | + | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9931 | 99.31% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6599 | 65.99% |
| skin sensitisation | + | 0.9399 | 93.99% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6847 | 68.47% |
| Acute Oral Toxicity (c) | III | 0.8514 | 85.14% |
| Estrogen receptor binding | - | 0.5929 | 59.29% |
| Androgen receptor binding | - | 0.7583 | 75.83% |
| Thyroid receptor binding | + | 0.6394 | 63.94% |
| Glucocorticoid receptor binding | - | 0.6488 | 64.88% |
| Aromatase binding | - | 0.7709 | 77.09% |
| PPAR gamma | - | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.9476 | 94.76% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7109 | 71.09% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.15% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.48% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.14% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.54% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.58% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.13% | 85.94% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.73% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.08% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.26% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.15% | 96.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.94% | 85.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.17% | 89.63% |
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compound!
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