PROPYLENEGLYCOL DIBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL DIBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 50980-84-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 170948 |
| IUPAC Name | 2-butanoyloxypropyl butanoate |
| InChI | InChI=1S/C11H20O4/c1-4-6-10(12)14-8-9(3)15-11(13)7-5-2/h9H,4-8H2,1-3H3 |
| InChI Key | RWNOITVZTGQIRG-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC(C)OC(=O)CCC |
| Molecular Formula | C11H20O4 |
| Wikipedia | propylene glycol dibutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.277 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 201.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A B A B A A A A A C A A A E A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 216.136 |
| Exact Mass | 216.136 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9602 |
| Human Intestinal Absorption | HIA+ | 0.9642 |
| Caco-2 Permeability | Caco2+ | 0.6404 |
| P-glycoprotein Substrate | Non-substrate | 0.6956 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5871 |
| Inhibitor | 0.6592 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9086 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8734 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8955 |
| CYP450 2D6 Substrate | Non-substrate | 0.8906 |
| CYP450 3A4 Substrate | Non-substrate | 0.5335 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8389 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8727 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9259 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8838 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8415 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8241 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9508 |
| Non-inhibitor | 0.8105 | |
| AMES Toxicity | Non AMES toxic | 0.8633 |
| Carcinogens | Non-carcinogens | 0.5212 |
| Fish Toxicity | High FHMT | 0.6978 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9303 |
| Honey Bee Toxicity | High HBT | 0.7254 |
| Biodegradation | Ready biodegradable | 0.9471 |
| Acute Oral Toxicity | III | 0.4942 |
| Carcinogenicity (Three-class) | Non-required | 0.5879 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2244 | LogS |
| Caco-2 Permeability | 0.6671 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3658 | LD50, mol/kg |
| Fish Toxicity | 1.2561 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2092 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire