| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Dibutyl sebacate does not have a specific pharmacological target in the context of drug development. As a plasticizer, its biological effects are related to its physicochemical properties rather than specific receptor or enzyme interactions. It has been shown to inhibit the activity of human pharmacokinetic enzymes such as CYP3A4, CYP2D6, and CYP2C9. These effects may be due to its ability to act as a competitive inhibitor or an allosteric enzyme inhibitor. These interactions are considered off-target effects rather than a primary pharmacological target.
|
|---|---|
| ln Vitro |
In vitro, dibutyl sebacate is metabolized by pancreatic lipases, which hydrolyze it at the same rate as they hydrolyze trioleic acid glycerides. This suggests that the compound is metabolized via the same pathway as fats. It has also been shown to inhibit the activity of CYP3A4, CYP2D6, and CYP2C9 in vitro. These enzyme inhibition studies are typically conducted using human liver microsomes or recombinant enzyme systems to assess the compound's potential to affect drug metabolism.
|
| ln Vivo |
In vivo, dibutyl sebacate is expected to be metabolized through the same pathways as fats. If ingested orally, it is expected to have low to moderate absorption from the gastrointestinal tract based on its molecular weight and low water solubility. Based on absorption, metabolism, and excretion information, it is not expected to be distributed or retained throughout the body. These properties are consistent with its use as a plasticizer rather than a pharmacologically active agent.
|
| Enzyme Assay |
Cell-free assays for dibutyl sebacate typically involve studying its interaction with metabolic enzymes such as pancreatic lipases and cytochrome P450 enzymes. Lipase activity can be measured using chromogenic or fluorogenic substrates, and the compound's ability to be hydrolyzed can be assessed. CYP450 inhibition is typically measured using human liver microsomes or recombinant CYP enzymes with specific probe substrates. These assays determine the compound's potential to affect drug metabolism through enzyme inhibition.
|
| Cell Assay |
Cellular assays for dibutyl sebacate are not typically conducted in the context of drug discovery, as it is not a pharmacologically active compound. However, its effects on cell viability and metabolism can be assessed using standard cell culture models. These assays would typically measure the compound's cytotoxicity and its effects on cellular functions, particularly related to lipid metabolism. Such studies are more relevant for toxicological assessment rather than pharmacological evaluation.
|
| Animal Protocol |
In vivo animal studies for dibutyl sebacate are primarily conducted for toxicological assessment rather than pharmacological efficacy. These studies typically involve oral administration to rodents, and endpoints include acute toxicity, repeated-dose toxicity, and reproductive toxicity. One study reported a NOAEL (No Observed Adverse Effect Level) of 125 mg/kg/day in rats after 52 weeks of oral administration. These studies are conducted to establish the safety profile of the compound for its use as a plasticizer.
|
| ADME/Pharmacokinetics |
Metabolism / Metabolites
In vitro, pancreatic lipases hydrolyze dibutyl sebacate at the same rate as they hydrolyze trioleic acid glycerides, leading to the conclusion that plasticizers are metabolized in vivo via the same pathway as fats. Dibutyl sebacate is expected to have low to moderate absorption from the gastrointestinal tract if ingested orally, based on its molecular weight and low water solubility. It is metabolized in vitro by pancreatic lipases at the same rate as trioleic acid glycerides. It is not expected to be distributed or retained throughout the body. These pharmacokinetic properties are consistent with its use as a plasticizer, and it is not designed to have systemic pharmacological effects. |
| Toxicity/Toxicokinetics |
Toxicity Data
LC (Rats) > 5.4 mg/m³/4h Dibutyl sebacate exhibits a favorable safety profile. Extensive studies indicate low toxicity, and it is not considered a skin irritant or sensitizer. It has not shown mutagenic or carcinogenic effects in available data. A NOAEL of 125 mg/kg/day was reported in rats after 52 weeks of oral administration. However, it has been reported to cause somnolence, diarrhea, and abnormal liver function tests in lethal-dose feeding studies of rats. EPA has concluded that dibutyl sebacate poses low hazard for neurotoxicity. |
| Additional Infomation |
Dibutyl sebacate is a fatty acid ester. It is a flavoring agent used to flavor fruit products.
Dibutyl sebacate is primarily used as a plasticizer in the production of plastics. It is not a pharmaceutical agent and is not approved for therapeutic use. Its relevance to pharmacology is limited to its use as an excipient or its study as a potential modulator of drug-metabolizing enzymes. In research, it is sometimes used as a reference compound in studies of plasticizer toxicity and metabolism. It is also known as Morflex. |
| Molecular Formula |
C18H34O4
|
|---|---|
| Molecular Weight |
314.46
|
| Exact Mass |
314.245
|
| CAS # |
109-43-3
|
| PubChem CID |
7986
|
| Appearance |
Colorless liquid
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
351.3±10.0 °C at 760 mmHg
|
| Melting Point |
205 °C (dec.)(lit.)
|
| Flash Point |
157.5±17.4 °C
|
| Vapour Pressure |
0.0±0.8 mmHg at 25°C
|
| Index of Refraction |
1.448
|
| LogP |
5.97
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
17
|
| Heavy Atom Count |
22
|
| Complexity |
248
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(OCCCC)CCCCCCCCC(OCCCC)=O
|
| InChi Key |
PYGXAGIECVVIOZ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
|
| Chemical Name |
dibutyl decanedioate
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~318.00 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (7.95 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.5 mg/mL (7.95 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (7.95 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1801 mL | 15.9003 mL | 31.8005 mL | |
| 5 mM | 0.6360 mL | 3.1801 mL | 6.3601 mL | |
| 10 mM | 0.3180 mL | 1.5900 mL | 3.1801 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
