CITRAL GLYCERYL ACETAL
General Information
| Mainterm | CITRAL GLYCERYL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5694-82-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6437578 |
| IUPAC Name | [2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolan-4-yl]methanol |
| InChI | InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+ |
| InChI Key | PARQKBHRABMRKU-YRNVUSSQSA-N |
| Canonical SMILES | CC(=CCCC(=CC1OCC(O1)CO)C)C |
| Molecular Formula | C13H22O3 |
| Wikipedia | (E)-citral glyceryl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.316 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 264.0 |
| 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 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 D B S w g A M C C A A A B g 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 F A I A I Q A i U A A B g A A P I A I 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 | 38.7 |
| Monoisotopic Mass | 226.157 |
| Exact Mass | 226.157 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9323 |
| Human Intestinal Absorption | HIA+ | 0.9844 |
| Caco-2 Permeability | Caco2+ | 0.5078 |
| P-glycoprotein Substrate | Non-substrate | 0.5767 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5924 |
| Non-inhibitor | 0.8224 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8104 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8753 |
| CYP450 2D6 Substrate | Non-substrate | 0.8313 |
| CYP450 3A4 Substrate | Non-substrate | 0.5364 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7555 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7919 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8971 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8061 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8361 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8730 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9351 |
| Non-inhibitor | 0.9177 | |
| AMES Toxicity | Non AMES toxic | 0.5549 |
| Carcinogens | Non-carcinogens | 0.8315 |
| Fish Toxicity | Low FHMT | 0.8457 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9596 |
| Honey Bee Toxicity | High HBT | 0.7815 |
| Biodegradation | Ready biodegradable | 0.9355 |
| Acute Oral Toxicity | III | 0.6400 |
| Carcinogenicity (Three-class) | Non-required | 0.4826 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3734 | LogS |
| Caco-2 Permeability | 0.9096 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6504 | LD50, mol/kg |
| Fish Toxicity | 2.4799 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1677 | pIGC50, ug/L |
From admetSAR