Pentanoic acid, 5-hydroxy-4-oxo-
| Internal ID | 6a6f28b0-9bd7-4cad-896f-1a013a3f6e8b |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives |
| IUPAC Name | 5-hydroxy-4-oxopentanoic acid |
| SMILES (Canonical) | C(CC(=O)O)C(=O)CO |
| SMILES (Isomeric) | C(CC(=O)O)C(=O)CO |
| InChI | InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9) |
| InChI Key | HVCNSAJVIFXBHU-UHFFFAOYSA-N |
| Popularity | 14 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 | -1.30 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 15925-30-1 |
| DTXSID00435212 |
| 5-hydroxy-4-oxopentanoic acid |
| RefChem:1094530 |
| DTXCID00386038 |
| 5-Hydroxylevulinic acid |
| 5-hydroxy-4-oxo-pentanoic Acid |
| SCHEMBL8069483 |
| AKOS006380882 |
| PD194472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6154 | 61.54% |
| Caco-2 | + | 0.5112 | 51.12% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8783 | 87.83% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9477 | 94.77% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | - | 0.9856 | 98.56% |
| P-glycoprotein substrate | - | 0.9895 | 98.95% |
| CYP3A4 substrate | - | 0.7752 | 77.52% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9453 | 94.53% |
| CYP2C9 inhibition | - | 0.9119 | 91.19% |
| CYP2C19 inhibition | - | 0.9455 | 94.55% |
| CYP2D6 inhibition | - | 0.9645 | 96.45% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.9888 | 98.88% |
| CYP inhibitory promiscuity | - | 0.9801 | 98.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7881 | 78.81% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.9882 | 98.82% |
| Skin irritation | - | 0.8391 | 83.91% |
| Skin corrosion | - | 0.8661 | 86.61% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7348 | 73.48% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9362 | 93.62% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | - | 0.9473 | 94.73% |
| Androgen receptor binding | - | 0.9288 | 92.88% |
| Thyroid receptor binding | - | 0.9306 | 93.06% |
| Glucocorticoid receptor binding | - | 0.8490 | 84.90% |
| Aromatase binding | - | 0.8773 | 87.73% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.8110 | 81.10% |
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 | 97.01% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.22% | 98.95% |
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