HYDRATROPIC ALDEHYDE PROPYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | HYDRATROPIC ALDEHYDE PROPYLENE GLYCOL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 67634-23-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 236687 |
| IUPAC Name | 4-methyl-2-(1-phenylethyl)-1,3-dioxolane |
| InChI | InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3 |
| InChI Key | KHLVXMUGPANNQD-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C(C)C2=CC=CC=C2 |
| Molecular Formula | C12H16O2 |
| Wikipedia | 2-phenylpropanal propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 175.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D R S w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Z I C K A E R C i I A A k w A E O i A e A w O A O g 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 | 18.5 |
| Monoisotopic Mass | 192.115 |
| Exact Mass | 192.115 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9873 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.6928 |
| P-glycoprotein Substrate | Non-substrate | 0.8086 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8700 |
| Non-inhibitor | 0.9603 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8487 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6399 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8538 |
| CYP450 2D6 Substrate | Non-substrate | 0.8615 |
| CYP450 3A4 Substrate | Non-substrate | 0.6353 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6211 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8223 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8791 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7056 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9137 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6136 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.9373 | |
| AMES Toxicity | Non AMES toxic | 0.7480 |
| Carcinogens | Non-carcinogens | 0.7709 |
| Fish Toxicity | Low FHMT | 0.8589 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8777 |
| Honey Bee Toxicity | High HBT | 0.6474 |
| Biodegradation | Ready biodegradable | 0.8809 |
| Acute Oral Toxicity | III | 0.7926 |
| Carcinogenicity (Three-class) | Warning | 0.4354 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7606 | LogS |
| Caco-2 Permeability | 1.4802 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7301 | LD50, mol/kg |
| Fish Toxicity | 2.3350 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1342 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire