Dibutyl oxalate
| Internal ID | 482879ca-3939-4f83-a2ec-2d6dfbc5220a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | dibutyl oxalate |
| SMILES (Canonical) | CCCCOC(=O)C(=O)OCCCC |
| SMILES (Isomeric) | CCCCOC(=O)C(=O)OCCCC |
| InChI | InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 |
| InChI Key | JKRZOJADNVOXPM-UHFFFAOYSA-N |
| Popularity | 66 references in papers |
| Molecular Formula | C10H18O4 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 2050-60-4 |
| Di-n-butyl oxalate |
| Ethanedioic acid, dibutyl ester |
| Butyl oxalate |
| Butyl ethanedioate |
| Oxalic acid, dibutyl ester |
| dibutyl ethanedioate |
| Oxalic Acid Dibutyl Ester |
| Ethanedioic acid, 1,2-dibutyl ester |
| Dibutyl ester of oxalic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | + | 0.9082 | 90.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7947 | 79.47% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8184 | 81.84% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.9725 | 97.25% |
| CYP3A4 substrate | - | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9594 | 95.94% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.7732 | 77.32% |
| CYP2C8 inhibition | - | 0.9472 | 94.72% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6423 | 64.23% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | + | 0.9263 | 92.63% |
| Eye irritation | + | 0.9781 | 97.81% |
| Skin irritation | - | 0.6933 | 69.33% |
| Skin corrosion | - | 0.8311 | 83.11% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7502 | 75.02% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8180 | 81.80% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6885 | 68.85% |
| Acute Oral Toxicity (c) | IV | 0.8177 | 81.77% |
| Estrogen receptor binding | - | 0.8234 | 82.34% |
| Androgen receptor binding | - | 0.7229 | 72.29% |
| Thyroid receptor binding | - | 0.7324 | 73.24% |
| Glucocorticoid receptor binding | - | 0.8799 | 87.99% |
| Aromatase binding | - | 0.8514 | 85.14% |
| PPAR gamma | - | 0.8110 | 81.10% |
| Honey bee toxicity | - | 0.9920 | 99.20% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8201 | 82.01% |
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 | 95.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.15% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.66% | 97.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.30% | 98.59% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.64% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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