FURFURAL PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | FURFURAL PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4359-54-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 96461 |
| IUPAC Name | 2-(furan-2-yl)-4-methyl-1,3-dioxolane |
| InChI | InChI=1S/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3 |
| InChI Key | YYYNPYRBPLTQJC-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CC=CO2 |
| Molecular Formula | C8H10O3 |
| Wikipedia | furfural propyleneglycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.165 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 137.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C B S w k A M y D I A A B E C I A K h S g A I C C A A k I A A I i A F G C M g d J j K E N R 6 i G S C k w B E O q Y a I J A 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 A A = = |
| Topological Polar Surface Area | 31.6 |
| Monoisotopic Mass | 154.063 |
| Exact Mass | 154.063 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9706 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5710 |
| P-glycoprotein Substrate | Non-substrate | 0.7982 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8774 |
| Non-inhibitor | 0.9469 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9012 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7601 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8316 |
| CYP450 2D6 Substrate | Non-substrate | 0.8831 |
| CYP450 3A4 Substrate | Non-substrate | 0.7012 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5146 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8369 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8051 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9824 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6855 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9860 |
| Non-inhibitor | 0.9641 | |
| AMES Toxicity | Non AMES toxic | 0.7413 |
| Carcinogens | Non-carcinogens | 0.7516 |
| Fish Toxicity | Low FHMT | 0.6890 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7569 |
| Honey Bee Toxicity | High HBT | 0.6234 |
| Biodegradation | Ready biodegradable | 0.8732 |
| Acute Oral Toxicity | III | 0.6856 |
| Carcinogenicity (Three-class) | Warning | 0.4102 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3802 | LogS |
| Caco-2 Permeability | 1.0904 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7602 | LD50, mol/kg |
| Fish Toxicity | 2.2308 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1869 | pIGC50, ug/L |
From admetSAR