Ethyl 4,4-dimethyl-3-oxopentanoate
| Internal ID | 0c344588-4852-4333-b0f5-b3701dc1acfc |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives |
| IUPAC Name | ethyl 4,4-dimethyl-3-oxopentanoate |
| SMILES (Canonical) | CCOC(=O)CC(=O)C(C)(C)C |
| SMILES (Isomeric) | CCOC(=O)CC(=O)C(C)(C)C |
| InChI | InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3 |
| InChI Key | VUYNTIDSHCJIKF-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C9H16O3 |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Ethyl pivaloylacetate |
| Ethyl 4,4-dimethyl-3-oxovalerate |
| Ethyl 4,4,4-trimethylacetoacetate |
| RHZ3L061FH |
| ethyl pivaloylacetoacetate |
| Ethyl 3-oxo-4,4-dimethylpentanoate |
| EINECS 241-162-4 |
| Ethyl (2,2-dimethylpropionyl)acetate |
| Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester |
| AI3-19273 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6524 | 65.24% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8898 | 88.98% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9579 | 95.79% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein substrate | - | 0.9781 | 97.81% |
| CYP3A4 substrate | - | 0.6115 | 61.15% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.9044 | 90.44% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | - | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.8041 | 80.41% |
| CYP2C8 inhibition | - | 0.9500 | 95.00% |
| CYP inhibitory promiscuity | - | 0.8200 | 82.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5077 | 50.77% |
| Carcinogenicity (trinary) | Warning | 0.4888 | 48.88% |
| Eye corrosion | + | 0.7985 | 79.85% |
| Eye irritation | + | 0.9557 | 95.57% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6622 | 66.22% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5274 | 52.74% |
| skin sensitisation | - | 0.6431 | 64.31% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.7330 | 73.30% |
| Estrogen receptor binding | - | 0.8909 | 89.09% |
| Androgen receptor binding | - | 0.9471 | 94.71% |
| Thyroid receptor binding | - | 0.9343 | 93.43% |
| Glucocorticoid receptor binding | - | 0.9381 | 93.81% |
| Aromatase binding | - | 0.9385 | 93.85% |
| PPAR gamma | - | 0.8735 | 87.35% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8841 | 88.41% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.14% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.98% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.48% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.37% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.38% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.29% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.71% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.39% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.80% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.20% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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