(R)-3-Hydroxy-2-oxobutanoicacid
| Internal ID | 02fa734a-c8ab-4261-a94d-de52988812d1 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives |
| IUPAC Name | (3R)-3-hydroxy-2-oxobutanoic acid |
| SMILES (Canonical) | CC(C(=O)C(=O)O)O |
| SMILES (Isomeric) | C[C@H](C(=O)C(=O)O)O |
| InChI | InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/t2-/m1/s1 |
| InChI Key | QWZIITCYKKSZGN-UWTATZPHSA-N |
| Popularity | 0 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 | -0.60 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (R)-3-Hydroxy-2-oxobutanoicacid |
| DTXSID601287552 |
| (R)-3-Hydroxy-2-oxobutanoic acid |
| Butanoic acid, 3-hydroxy-2-oxo-, (R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6354 | 63.54% |
| Caco-2 | - | 0.8061 | 80.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | - | 0.9816 | 98.16% |
| P-glycoprotein substrate | - | 0.9849 | 98.49% |
| CYP3A4 substrate | - | 0.7948 | 79.48% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.9438 | 94.38% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.9689 | 96.89% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.9645 | 96.45% |
| CYP2C8 inhibition | - | 0.9964 | 99.64% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5796 | 57.96% |
| Carcinogenicity (trinary) | Non-required | 0.8086 | 80.86% |
| Eye corrosion | - | 0.7304 | 73.04% |
| Eye irritation | + | 0.9679 | 96.79% |
| Skin irritation | + | 0.5345 | 53.45% |
| Skin corrosion | - | 0.5439 | 54.39% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8451 | 84.51% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.9310 | 93.10% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5612 | 56.12% |
| Acute Oral Toxicity (c) | III | 0.8348 | 83.48% |
| Estrogen receptor binding | - | 0.9238 | 92.38% |
| Androgen receptor binding | - | 0.9510 | 95.10% |
| Thyroid receptor binding | - | 0.7753 | 77.53% |
| Glucocorticoid receptor binding | - | 0.9001 | 90.01% |
| Aromatase binding | - | 0.8909 | 89.09% |
| PPAR gamma | - | 0.9160 | 91.60% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9700 | 97.00% |
| Fish aquatic toxicity | - | 0.6406 | 64.06% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.07% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
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compound!
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