Butanedioic acid, 1-butyl ester
| Internal ID | 77ccad4f-74a6-413d-b766-344c43651586 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 4-butoxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10) |
| InChI Key | OGYSYXDNLPNNPW-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H14O4 |
| Molecular Weight | 174.19 g/mol |
| Exact Mass | 174.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| Monobutyl succinate |
| Succinic acid, butyl ester |
| Succinic acid, monobutyl ester |
| Butanedioic acid, 1-butyl ester |
| BRN 1773450 |
| DTXSID80871114 |
| 3-02-00-01665 (Beilstein Handbook Reference) |
| RefChem:570802 |
| DTXCID80818786 |
| 610-675-9 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7488 | 74.88% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.9508 | 95.08% |
| CYP3A4 substrate | - | 0.6071 | 60.71% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | - | 0.9385 | 93.85% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8045 | 80.45% |
| CYP2C8 inhibition | - | 0.8955 | 89.55% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7385 | 73.85% |
| Eye corrosion | + | 0.6904 | 69.04% |
| Eye irritation | + | 0.9759 | 97.59% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.8624 | 86.24% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7100 | 71.00% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9322 | 93.22% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.9617 | 96.17% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4746 | 47.46% |
| Acute Oral Toxicity (c) | IV | 0.5300 | 53.00% |
| Estrogen receptor binding | - | 0.8589 | 85.89% |
| Androgen receptor binding | - | 0.8705 | 87.05% |
| Thyroid receptor binding | - | 0.8500 | 85.00% |
| Glucocorticoid receptor binding | - | 0.8375 | 83.75% |
| Aromatase binding | - | 0.9151 | 91.51% |
| PPAR gamma | - | 0.6717 | 67.17% |
| Honey bee toxicity | - | 0.9906 | 99.06% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9591 | 95.91% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.63% | 83.82% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.24% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.47% | 97.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.60% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.13% | 97.29% |
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