4-Hydroxy-2-oxobutanoic acid
| Internal ID | 97884c10-b768-4361-9520-36528c307f19 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives |
| IUPAC Name | 4-hydroxy-2-oxobutanoic acid |
| SMILES (Canonical) | C(CO)C(=O)C(=O)O |
| SMILES (Isomeric) | C(CO)C(=O)C(=O)O |
| InChI | InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8) |
| InChI Key | PUWWONYMIXRVQF-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C4H6O4 |
| Molecular Weight | 118.09 g/mol |
| Exact Mass | 118.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 22136-38-5 |
| Butanoic acid, 4-hydroxy-2-oxo- |
| 4-hydroxy-2-oxo-butanoic Acid |
| 2-oxo-4-hydroxybutyric acid |
| g-Hydroxy-a-ketobutyric acid |
| SCHEMBL126796 |
| CHEBI:173437 |
| DTXSID401308881 |
| AKOS006377862 |
| Q27467050 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5918 | 59.18% |
| Caco-2 | - | 0.6698 | 66.98% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9927 | 99.27% |
| CYP3A4 substrate | - | 0.8031 | 80.31% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9388 | 93.88% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9552 | 95.52% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9139 | 91.39% |
| CYP2C8 inhibition | - | 0.9857 | 98.57% |
| CYP inhibitory promiscuity | - | 0.9857 | 98.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7695 | 76.95% |
| Eye corrosion | - | 0.5573 | 55.73% |
| Eye irritation | + | 0.9853 | 98.53% |
| Skin irritation | - | 0.7835 | 78.35% |
| Skin corrosion | - | 0.7045 | 70.45% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7906 | 79.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | - | 0.9631 | 96.31% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.5341 | 53.41% |
| Estrogen receptor binding | - | 0.9605 | 96.05% |
| Androgen receptor binding | - | 0.9149 | 91.49% |
| Thyroid receptor binding | - | 0.9020 | 90.20% |
| Glucocorticoid receptor binding | - | 0.9177 | 91.77% |
| Aromatase binding | - | 0.8585 | 85.85% |
| PPAR gamma | - | 0.8845 | 88.45% |
| Honey bee toxicity | - | 0.9659 | 96.59% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.9232 | 92.32% |
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 | 88.11% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.37% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.55% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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