Butyl 2-(4-methoxyphenyl)-2-oxoacetate
| Internal ID | fe3dec07-3eb9-46a3-9047-f68d0436464f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | butyl 2-(4-methoxyphenyl)-2-oxoacetate |
| SMILES (Canonical) | CCCCOC(=O)C(=O)C1=CC=C(C=C1)OC |
| SMILES (Isomeric) | CCCCOC(=O)C(=O)C1=CC=C(C=C1)OC |
| InChI | InChI=1S/C13H16O4/c1-3-4-9-17-13(15)12(14)10-5-7-11(16-2)8-6-10/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | INBFJBCFDMALSJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.9473 | 94.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8961 | 89.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7722 | 77.22% |
| P-glycoprotein inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein substrate | - | 0.8267 | 82.67% |
| CYP3A4 substrate | - | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.8731 | 87.31% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.6009 | 60.09% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | + | 0.6700 | 67.00% |
| CYP2C8 inhibition | + | 0.5990 | 59.90% |
| CYP inhibitory promiscuity | - | 0.8743 | 87.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7153 | 71.53% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9453 | 94.53% |
| Eye irritation | + | 0.9519 | 95.19% |
| Skin irritation | - | 0.8757 | 87.57% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4741 | 47.41% |
| Micronuclear | - | 0.8926 | 89.26% |
| Hepatotoxicity | - | 0.5465 | 54.65% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | III | 0.7798 | 77.98% |
| Estrogen receptor binding | + | 0.6440 | 64.40% |
| Androgen receptor binding | + | 0.9172 | 91.72% |
| Thyroid receptor binding | - | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | - | 0.7926 | 79.26% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | - | 0.6282 | 62.82% |
| Honey bee toxicity | - | 0.9951 | 99.51% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
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 | 94.79% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.28% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.44% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.37% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.31% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.24% | 91.11% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 81.67% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10900612 |
| LOTUS | LTS0016562 |
| wikiData | Q105116063 |