Butyl vinyl ether
| Internal ID | 7797a5e9-7893-4bda-8bcc-7ddc1a8bfe93 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds |
| IUPAC Name | 1-ethenoxybutane |
| SMILES (Canonical) | CCCCOC=C |
| SMILES (Isomeric) | CCCCOC=C |
| InChI | InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3 |
| InChI Key | UZKWTJUDCOPSNM-UHFFFAOYSA-N |
| Popularity | 683 references in papers |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.16 g/mol |
| Exact Mass | 100.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 111-34-2 |
| Vinyl butyl ether |
| Butane, 1-(ethenyloxy)- |
| Butoxyethene |
| Butoxyethylene |
| Ether, butyl vinyl |
| Vinyl n-butyl ether |
| Agrisynth BVE |
| Butil vinil eter |
| Ether butylvinylique |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8448 | 84.48% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.3748 | 37.48% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9588 | 95.88% |
| CYP3A4 substrate | - | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7142 | 71.42% |
| CYP3A4 inhibition | - | 0.9530 | 95.30% |
| CYP2C9 inhibition | - | 0.9156 | 91.56% |
| CYP2C19 inhibition | - | 0.7892 | 78.92% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | + | 0.5693 | 56.93% |
| CYP2C8 inhibition | - | 0.8576 | 85.76% |
| CYP inhibitory promiscuity | - | 0.7170 | 71.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5125 | 51.25% |
| Eye corrosion | + | 0.9480 | 94.80% |
| Eye irritation | + | 0.9863 | 98.63% |
| Skin irritation | + | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7184 | 71.84% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9235 | 92.35% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | IV | 0.6058 | 60.58% |
| Estrogen receptor binding | - | 0.8926 | 89.26% |
| Androgen receptor binding | - | 0.8568 | 85.68% |
| Thyroid receptor binding | - | 0.8303 | 83.03% |
| Glucocorticoid receptor binding | - | 0.8044 | 80.44% |
| Aromatase binding | - | 0.9192 | 91.92% |
| PPAR gamma | - | 0.8943 | 89.43% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6852 | 68.52% |
| Fish aquatic toxicity | + | 0.8446 | 84.46% |
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 |
|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.33% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.82% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.68% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.47% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.27% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.02% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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