PROPYLENEGLYCOL MONOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL MONOBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 29592-95-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 122419 |
| IUPAC Name | 2-hydroxypropyl butanoate |
| InChI | InChI=1S/C7H14O3/c1-3-4-7(9)10-5-6(2)8/h6,8H,3-5H2,1-2H3 |
| InChI Key | QXXGFEMAULVMST-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC(C)O |
| Molecular Formula | C7H14O3 |
| Wikipedia | propylene glycol 1-butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.186 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 C A A A C B S g g A I C C A A A B g 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 E B A A A A A C A A A E A A A D 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 | 46.5 |
| Monoisotopic Mass | 146.094 |
| Exact Mass | 146.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9118 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.6725 |
| P-glycoprotein Substrate | Non-substrate | 0.6440 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8012 |
| Non-inhibitor | 0.6724 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9197 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8206 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8716 |
| CYP450 2D6 Substrate | Non-substrate | 0.8930 |
| CYP450 3A4 Substrate | Non-substrate | 0.6491 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8234 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9156 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9437 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9249 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9463 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9345 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9709 |
| Non-inhibitor | 0.8244 | |
| AMES Toxicity | Non AMES toxic | 0.9154 |
| Carcinogens | Non-carcinogens | 0.5858 |
| Fish Toxicity | High FHMT | 0.5529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9642 |
| Honey Bee Toxicity | High HBT | 0.7208 |
| Biodegradation | Ready biodegradable | 0.9389 |
| Acute Oral Toxicity | IV | 0.5871 |
| Carcinogenicity (Three-class) | Non-required | 0.6956 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3814 | LogS |
| Caco-2 Permeability | 0.9747 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2455 | LD50, mol/kg |
| Fish Toxicity | 2.6154 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0966 | 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 - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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