2-Butenoic acid; formic acid
| Internal ID | 549b1ed2-def8-4c78-b955-469af3bd3958 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids |
| IUPAC Name | but-2-enoic acid;formic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H6O2.CH2O2/c1-2-3-4(5)6;2-1-3/h2-3H,1H3,(H,5,6);1H,(H,2,3) |
| InChI Key | QLVHOWOIOBVGPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H8O4 |
| Molecular Weight | 132.11 g/mol |
| Exact Mass | 132.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| but-2-enoic acid; methanoic acid |
| A802157 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9135 | 91.35% |
| Caco-2 | + | 0.7991 | 79.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7993 | 79.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9234 | 92.34% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.9836 | 98.36% |
| CYP3A4 substrate | - | 0.7467 | 74.67% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.9152 | 91.52% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9761 | 97.61% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.9685 | 96.85% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6056 | 60.56% |
| Carcinogenicity (trinary) | Non-required | 0.7473 | 74.73% |
| Eye corrosion | + | 0.7989 | 79.89% |
| Eye irritation | + | 0.9804 | 98.04% |
| Skin irritation | + | 0.7177 | 71.77% |
| Skin corrosion | + | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8498 | 84.98% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6245 | 62.45% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6595 | 65.95% |
| Acute Oral Toxicity (c) | III | 0.8433 | 84.33% |
| Estrogen receptor binding | - | 0.9543 | 95.43% |
| Androgen receptor binding | - | 0.8936 | 89.36% |
| Thyroid receptor binding | - | 0.9017 | 90.17% |
| Glucocorticoid receptor binding | - | 0.8699 | 86.99% |
| Aromatase binding | - | 0.9245 | 92.45% |
| PPAR gamma | - | 0.9004 | 90.04% |
| Honey bee toxicity | - | 0.9497 | 94.97% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.9500 | 95.00% |
| Fish aquatic toxicity | + | 0.8535 | 85.35% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.89% | 96.09% |
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