2-(Hydroxymethyl)-2-methyl-3-oxobutanoic acid
| Internal ID | c28e4b7f-ded7-4f0e-849f-bec4ff0cf96e |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives |
| IUPAC Name | 2-(hydroxymethyl)-2-methyl-3-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10O4/c1-4(8)6(2,3-7)5(9)10/h7H,3H2,1-2H3,(H,9,10) |
| InChI Key | HYPIEAMVGHPKTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H10O4 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8254 | 82.54% |
| Caco-2 | + | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7686 | 76.86% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein inhibitior | - | 0.9896 | 98.96% |
| P-glycoprotein substrate | - | 0.9619 | 96.19% |
| CYP3A4 substrate | - | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.8921 | 89.21% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.9189 | 91.89% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.9927 | 99.27% |
| CYP inhibitory promiscuity | - | 0.9701 | 97.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6660 | 66.60% |
| Carcinogenicity (trinary) | Non-required | 0.7544 | 75.44% |
| Eye corrosion | - | 0.8355 | 83.55% |
| Eye irritation | + | 0.9343 | 93.43% |
| Skin irritation | - | 0.7156 | 71.56% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8525 | 85.25% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5716 | 57.16% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | - | 0.9361 | 93.61% |
| Androgen receptor binding | - | 0.8144 | 81.44% |
| Thyroid receptor binding | - | 0.8570 | 85.70% |
| Glucocorticoid receptor binding | - | 0.9312 | 93.12% |
| Aromatase binding | - | 0.9096 | 90.96% |
| PPAR gamma | - | 0.8173 | 81.73% |
| Honey bee toxicity | - | 0.9670 | 96.70% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.6866 | 68.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.99% | 96.09% |
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 | 117965530 |
| LOTUS | LTS0092090 |
| wikiData | Q105110644 |