HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS)
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS) |
| FEMA Number | 2542 |
| CAS Reg.No.(or other ID) | 72854-42-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175220 |
| IUPAC Name | 1-heptoxy-3-hydroxypropan-2-one |
| InChI | InChI=1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3 |
| InChI Key | RTVRNOZYRASYKB-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCOCC(=O)CO |
| Molecular Formula | C10H20O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.267 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 123.0 |
| 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 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 C A S g g A I C A A A A B g A I A I A Q A A I A A A A A A A A A A A B A A A A A E A I A A A Q C Q A A F A A A A A A G A w C 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 | 46.5 |
| Monoisotopic Mass | 188.141 |
| Exact Mass | 188.141 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9386 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6080 |
| P-glycoprotein Substrate | Substrate | 0.5293 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5715 |
| Non-inhibitor | 0.5343 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8225 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6755 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8671 |
| CYP450 2D6 Substrate | Non-substrate | 0.8181 |
| CYP450 3A4 Substrate | Non-substrate | 0.6882 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6581 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8761 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8104 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9243 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9480 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8909 |
| Non-inhibitor | 0.6772 | |
| AMES Toxicity | Non AMES toxic | 0.8267 |
| Carcinogens | Non-carcinogens | 0.6048 |
| Fish Toxicity | Low FHMT | 0.5070 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8443 |
| Honey Bee Toxicity | High HBT | 0.6661 |
| Biodegradation | Ready biodegradable | 0.9281 |
| Acute Oral Toxicity | IV | 0.5370 |
| Carcinogenicity (Three-class) | Non-required | 0.6259 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3214 | LogS |
| Caco-2 Permeability | 1.0430 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6976 | LD50, mol/kg |
| Fish Toxicity | 2.4485 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5040 | pIGC50, ug/L |
From admetSAR