3-(Acetyloxy)-2-methylpropanoic acid
| Internal ID | 30a0e486-f45a-4fbf-924e-fc621abd6663 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 3-acetyloxy-2-methylpropanoic acid |
| SMILES (Canonical) | CC(COC(=O)C)C(=O)O |
| SMILES (Isomeric) | CC(COC(=O)C)C(=O)O |
| InChI | InChI=1S/C6H10O4/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9) |
| InChI Key | MQLMCMRCMGKYFQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H10O4 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 36452-04-7 |
| Acetyl-3-hydroxyisobutyric acid |
| SCHEMBL2969955 |
| DTXSID40603397 |
| AKOS006380957 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9608 | 96.08% |
| Caco-2 | - | 0.8996 | 89.96% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8104 | 81.04% |
| OATP2B1 inhibitior | - | 0.8426 | 84.26% |
| OATP1B1 inhibitior | + | 0.9329 | 93.29% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9812 | 98.12% |
| CYP3A4 substrate | - | 0.7256 | 72.56% |
| CYP2C9 substrate | + | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.9196 | 91.96% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.9351 | 93.51% |
| CYP2C8 inhibition | - | 0.9944 | 99.44% |
| CYP inhibitory promiscuity | - | 0.9824 | 98.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5549 | 55.49% |
| Carcinogenicity (trinary) | Non-required | 0.7153 | 71.53% |
| Eye corrosion | + | 0.8020 | 80.20% |
| Eye irritation | + | 0.8508 | 85.08% |
| Skin irritation | + | 0.5177 | 51.77% |
| Skin corrosion | - | 0.6016 | 60.16% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8395 | 83.95% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5651 | 56.51% |
| skin sensitisation | - | 0.8061 | 80.61% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.7359 | 73.59% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4823 | 48.23% |
| Acute Oral Toxicity (c) | III | 0.5183 | 51.83% |
| Estrogen receptor binding | - | 0.8788 | 87.88% |
| Androgen receptor binding | - | 0.7989 | 79.89% |
| Thyroid receptor binding | - | 0.9398 | 93.98% |
| Glucocorticoid receptor binding | - | 0.9164 | 91.64% |
| Aromatase binding | - | 0.9026 | 90.26% |
| PPAR gamma | - | 0.9495 | 94.95% |
| Honey bee toxicity | - | 0.9525 | 95.25% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.9255 | 92.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.04% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.33% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.64% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.16% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.95% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.74% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 20194286 |
| LOTUS | LTS0107214 |
| wikiData | Q77509434 |