PERILLALDEHYDE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PERILLALDEHYDE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 121199-28-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587448 |
| IUPAC Name | 4-methyl-2-(4-prop-1-en-2-ylcyclohexen-1-yl)-1,3-dioxolane |
| InChI | InChI=1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13-14-8-10(3)15-13/h6,10-11,13H,1,4-5,7-8H2,2-3H3 |
| InChI Key | WLEMGLXEMVZVIX-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CCC(CC2)C(=C)C |
| Molecular Formula | C13H20O2 |
| Wikipedia | perillaldehyde propyleneglycol 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 | 2 |
| Complexity | 280.0 |
| 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 g A A A A A A A A A A A A A A A A G g A A A A A A D R S w g A M C C A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g R B A I A I Q A i E A A E g A A O I A O A w D 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 | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9381 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6222 |
| P-glycoprotein Substrate | Non-substrate | 0.6682 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6261 |
| Non-inhibitor | 0.7531 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7523 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5587 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9011 |
| CYP450 2D6 Substrate | Non-substrate | 0.8311 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5502 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8539 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7514 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8076 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5965 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9022 |
| Non-inhibitor | 0.8240 | |
| AMES Toxicity | Non AMES toxic | 0.8953 |
| Carcinogens | Non-carcinogens | 0.8407 |
| Fish Toxicity | High FHMT | 0.9135 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9511 |
| Honey Bee Toxicity | High HBT | 0.7316 |
| Biodegradation | Ready biodegradable | 0.7732 |
| Acute Oral Toxicity | III | 0.8095 |
| Carcinogenicity (Three-class) | Non-required | 0.5648 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9026 | LogS |
| Caco-2 Permeability | 1.2336 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9757 | LD50, mol/kg |
| Fish Toxicity | 1.1118 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6903 | pIGC50, ug/L |
From admetSAR