3-Butenoic acid
| Internal ID | a4ef5821-2613-4fed-8f73-4d620e968302 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids |
| IUPAC Name | but-3-enoic acid |
| SMILES (Canonical) | C=CCC(=O)O |
| SMILES (Isomeric) | C=CCC(=O)O |
| InChI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6) |
| InChI Key | PVEOYINWKBTPIZ-UHFFFAOYSA-N |
| Popularity | 243 references in papers |
| Molecular Formula | C4H6O2 |
| Molecular Weight | 86.09 g/mol |
| Exact Mass | 86.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Vinylacetic acid |
| But-3-enoic acid |
| 625-38-7 |
| beta-Butenoic acid |
| CHEBI:35897 |
| DTXSID60211539 |
| RefChem:93286 |
| DTXCID40134030 |
| 210-892-5 |
| Vinyl acetic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5400 | 54.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4256 | 42.56% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.9973 | 99.73% |
| CYP3A4 substrate | - | 0.7928 | 79.28% |
| CYP2C9 substrate | + | 0.6302 | 63.02% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.9681 | 96.81% |
| CYP2C19 inhibition | - | 0.9653 | 96.53% |
| CYP2D6 inhibition | - | 0.9649 | 96.49% |
| CYP1A2 inhibition | - | 0.9142 | 91.42% |
| CYP2C8 inhibition | - | 0.9876 | 98.76% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6048 | 60.48% |
| Carcinogenicity (trinary) | Non-required | 0.7361 | 73.61% |
| Eye corrosion | + | 0.9968 | 99.68% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | + | 0.9407 | 94.07% |
| Skin corrosion | + | 0.9861 | 98.61% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8734 | 87.34% |
| Micronuclear | - | 0.8167 | 81.67% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8764 | 87.64% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8458 | 84.58% |
| Estrogen receptor binding | - | 0.9360 | 93.60% |
| Androgen receptor binding | - | 0.9230 | 92.30% |
| Thyroid receptor binding | - | 0.8890 | 88.90% |
| Glucocorticoid receptor binding | - | 0.9279 | 92.79% |
| Aromatase binding | - | 0.8663 | 86.63% |
| PPAR gamma | - | 0.8536 | 85.36% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.4844 | 48.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.61% | 96.09% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.23% | 82.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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