Allyl vinyl ether
| Internal ID | 33cf1f2a-8675-4ccc-bd52-32aaa2a0a3f5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds |
| IUPAC Name | 3-ethenoxyprop-1-ene |
| SMILES (Canonical) | C=CCOC=C |
| SMILES (Isomeric) | C=CCOC=C |
| InChI | InChI=1S/C5H8O/c1-3-5-6-4-2/h3-4H,1-2,5H2 |
| InChI Key | ZXABMDQSAABDMG-UHFFFAOYSA-N |
| Popularity | 86 references in papers |
| Molecular Formula | C5H8O |
| Molecular Weight | 84.12 g/mol |
| Exact Mass | 84.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Ether, allyl vinyl |
| Vinyl allyl ether |
| 1-Propene, 3-(ethenyloxy)- |
| Allyl ethenyl ether |
| UNII-FJ2J0N55CS |
| NSC 6270 |
| EINECS 223-482-6 |
| FJ2J0N55CS |
| BRN 1697665 |
| AI3-25058 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.6547 | 65.47% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4578 | 45.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9642 | 96.42% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.9899 | 98.99% |
| CYP3A4 substrate | - | 0.7329 | 73.29% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7471 | 74.71% |
| CYP3A4 inhibition | - | 0.9602 | 96.02% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.7974 | 79.74% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.6148 | 61.48% |
| CYP2C8 inhibition | - | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | - | 0.6629 | 66.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6583 | 65.83% |
| Carcinogenicity (trinary) | Non-required | 0.4665 | 46.65% |
| Eye corrosion | + | 0.9643 | 96.43% |
| Eye irritation | + | 0.9917 | 99.17% |
| Skin irritation | + | 0.8038 | 80.38% |
| Skin corrosion | - | 0.7361 | 73.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7411 | 74.11% |
| Micronuclear | - | 0.9041 | 90.41% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.7758 | 77.58% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7256 | 72.56% |
| Acute Oral Toxicity (c) | III | 0.7351 | 73.51% |
| Estrogen receptor binding | - | 0.9049 | 90.49% |
| Androgen receptor binding | - | 0.9148 | 91.48% |
| Thyroid receptor binding | - | 0.8919 | 89.19% |
| Glucocorticoid receptor binding | - | 0.7782 | 77.82% |
| Aromatase binding | - | 0.8708 | 87.08% |
| PPAR gamma | - | 0.8905 | 89.05% |
| Honey bee toxicity | - | 0.5966 | 59.66% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7001 | 70.01% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.26% | 83.57% |
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