ACETALDEHYDE PHENETHYL PROPYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
Mainterm | ACETALDEHYDE PHENETHYL PROPYL ACETAL |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 7493-57-4 |
Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 61403 |
IUPAC Name | 2-(1-propoxyethoxy)ethylbenzene |
InChI | InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 |
InChI Key | FMYCPRQGKSONCP-UHFFFAOYSA-N |
Canonical SMILES | CCCOC(C)OCCC1=CC=CC=C1 |
Molecular Formula | C13H20O2 |
Wikipedia | acetaldehyde phenethyl propyl acetal |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 208.301 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 7 |
Complexity | 142.0 |
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 A 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 A C 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 Y I C K A E R C i I A A k w A E M i A e A w K A 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 = = |
Topological Polar Surface Area | 18.5 |
Monoisotopic Mass | 208.146 |
Exact Mass | 208.146 |
XLogP3 | None |
XLogP3-AA | 3.3 |
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+ | 0.9793 |
Human Intestinal Absorption | HIA+ | 0.9936 |
Caco-2 Permeability | Caco2+ | 0.8144 |
P-glycoprotein Substrate | Non-substrate | 0.6649 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9121 |
Non-inhibitor | 0.9445 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7572 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5031 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8649 |
CYP450 2D6 Substrate | Non-substrate | 0.8390 |
CYP450 3A4 Substrate | Non-substrate | 0.6524 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.5563 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9062 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8668 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7680 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9012 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7285 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8280 |
Non-inhibitor | 0.8320 | |
AMES Toxicity | Non AMES toxic | 0.9203 |
Carcinogens | Non-carcinogens | 0.5910 |
Fish Toxicity | High FHMT | 0.8417 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
Honey Bee Toxicity | High HBT | 0.6881 |
Biodegradation | Ready biodegradable | 0.7308 |
Acute Oral Toxicity | III | 0.8338 |
Carcinogenicity (Three-class) | Non-required | 0.5671 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -4.2949 | LogS |
Caco-2 Permeability | 1.4868 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5890 | LD50, mol/kg |
Fish Toxicity | 0.6205 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 1.2336 | 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 homomonocyclic compounds |
Substituents | Monocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic 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