4-METHYL-2-PENTYL-1,3-DIOXOLANE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHYL-2-PENTYL-1,3-DIOXOLANE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1599-49-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15336 |
| IUPAC Name | 4-methyl-2-pentyl-1,3-dioxolane |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3 |
| InChI Key | GWMSIWCZZKMUQM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1OCC(O1)C |
| Molecular Formula | C9H18O2 |
| Wikipedia | 4-methyl-2-pentyl-1,3-dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 104.0 |
| 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 A A A A C B S w g A M C C A A A B 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 R A A I A A A A i A A A E A A A G A A G A Q 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 | 18.5 |
| Monoisotopic Mass | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| 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+ | 0.9876 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.6681 |
| P-glycoprotein Substrate | Non-substrate | 0.7156 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8228 |
| Non-inhibitor | 0.7837 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8117 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8894 |
| CYP450 2D6 Substrate | Non-substrate | 0.8174 |
| CYP450 3A4 Substrate | Non-substrate | 0.6028 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6414 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8322 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7868 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7969 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9101 |
| Non-inhibitor | 0.8533 | |
| AMES Toxicity | Non AMES toxic | 0.9328 |
| Carcinogens | Non-carcinogens | 0.7680 |
| Fish Toxicity | Low FHMT | 0.7159 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9462 |
| Honey Bee Toxicity | High HBT | 0.6761 |
| Biodegradation | Ready biodegradable | 0.8105 |
| Acute Oral Toxicity | III | 0.8769 |
| Carcinogenicity (Three-class) | Non-required | 0.5934 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1537 | LogS |
| Caco-2 Permeability | 1.1472 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5249 | LD50, mol/kg |
| Fish Toxicity | 2.0794 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3507 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire