Vinylacetylglycine
| Internal ID | 1e79999d-7f0b-41d6-a3f9-df5706e63e03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-(but-3-enoylamino)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10) |
| InChI Key | UKISAGFGRDHYFO-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C6H9NO3 |
| Molecular Weight | 143.14 g/mol |
| Exact Mass | 143.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N-vinylacetylglycine |
| 2-(but-3-enamido)acetic acid |
| Glycine, N-(1-oxo-3-butenyl)- |
| N-but-3-enoylglycine |
| (but-3-enoylamino)acetic acid |
| SCHEMBL2586857 |
| CHEBI:74435 |
| AKOS011977836 |
| Q27144670 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8617 | 86.17% |
| Caco-2 | - | 0.5294 | 52.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9631 | 96.31% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9829 | 98.29% |
| CYP3A4 substrate | - | 0.7237 | 72.37% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.9101 | 91.01% |
| CYP2C9 inhibition | - | 0.9426 | 94.26% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9376 | 93.76% |
| CYP2C8 inhibition | - | 0.9546 | 95.46% |
| CYP inhibitory promiscuity | - | 0.9870 | 98.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6756 | 67.56% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | + | 0.9598 | 95.98% |
| Skin irritation | - | 0.8200 | 82.00% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8621 | 86.21% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9327 | 93.27% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.6617 | 66.17% |
| Estrogen receptor binding | - | 0.9750 | 97.50% |
| Androgen receptor binding | - | 0.8882 | 88.82% |
| Thyroid receptor binding | - | 0.8894 | 88.94% |
| Glucocorticoid receptor binding | - | 0.9143 | 91.43% |
| Aromatase binding | - | 0.8916 | 89.16% |
| PPAR gamma | - | 0.7960 | 79.60% |
| Honey bee toxicity | - | 0.9195 | 91.95% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.6102 | 61.02% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.92% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.01% | 90.17% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 88.80% | 82.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.00% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.77% | 96.67% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 84.21% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.99% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.37% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.17% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.17% | 96.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.68% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53477718 |
| LOTUS | LTS0121965 |
| wikiData | Q27144670 |