GLUCOSE PENTAACETATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | GLUCOSE PENTAACETATE |
| FEMA Number | 2524 |
| CAS Reg.No.(or other ID) | 3891-59-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92972 |
| IUPAC Name | [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate |
| InChI | InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1 |
| InChI Key | UAOKXEHOENRFMP-ZJIFWQFVSA-N |
| Canonical SMILES | CC(=O)OCC(C(C(C(C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Molecular Formula | C16H22O11 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 390.341 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 15 |
| Complexity | 583.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 P 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 A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A i Q i A I A A A A A A A A A A A F A A A A B A B Y A A A Q C A A A F I A A C A A H K b A x 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 | 149.0 |
| Monoisotopic Mass | 390.116 |
| Exact Mass | 390.116 |
| XLogP3 | None |
| XLogP3-AA | -0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9802 |
| Human Intestinal Absorption | HIA+ | 0.9145 |
| Caco-2 Permeability | Caco2- | 0.5157 |
| P-glycoprotein Substrate | Non-substrate | 0.7455 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6574 |
| Non-inhibitor | 0.6180 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9003 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8399 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8725 |
| CYP450 2D6 Substrate | Non-substrate | 0.8982 |
| CYP450 3A4 Substrate | Non-substrate | 0.5742 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8889 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9491 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9031 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8770 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8799 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9875 |
| Non-inhibitor | 0.9523 | |
| AMES Toxicity | AMES toxic | 0.7181 |
| Carcinogens | Carcinogens | 0.5562 |
| Fish Toxicity | Low FHMT | 0.5234 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5196 |
| Honey Bee Toxicity | High HBT | 0.7725 |
| Biodegradation | Ready biodegradable | 0.8884 |
| Acute Oral Toxicity | III | 0.7401 |
| Carcinogenicity (Three-class) | Non-required | 0.6837 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6105 | LogS |
| Caco-2 Permeability | 0.4464 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6682 | LD50, mol/kg |
| Fish Toxicity | 1.0955 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5712 | pIGC50, ug/L |
From admetSAR