4-Methyl-2-propyl-1,3-dioxolane
General Information
Chemical name | 4-Methyl-2-propyl-1,3-dioxolane |
CAS number | 4352-99-2 |
Flavouring type | substances |
FL No. | 06.095 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 98218 |
IUPAC Name | 4-methyl-2-propyl-1,3-dioxolane |
InChI | InChI=1S/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3 |
InChI Key | WRTYJFJOOTWPJP-UHFFFAOYSA-N |
Canonical SMILES | CCCC1OCC(O1)C |
Molecular Formula | C7H14O2 |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 130.187 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
Complexity | 83.0 |
CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A i A A A E A A 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 A A A A A A A = = |
Topological Polar Surface Area | 18.5 |
Monoisotopic Mass | 130.099 |
Exact Mass | 130.099 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 9 |
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+ | 0.9872 |
Human Intestinal Absorption | HIA+ | 0.9939 |
Caco-2 Permeability | Caco2+ | 0.6574 |
P-glycoprotein Substrate | Non-substrate | 0.7698 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8070 |
Non-inhibitor | 0.7381 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8347 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5465 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8975 |
CYP450 2D6 Substrate | Non-substrate | 0.8330 |
CYP450 3A4 Substrate | Non-substrate | 0.6127 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6308 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8183 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8848 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7603 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8666 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7316 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8895 |
Non-inhibitor | 0.8644 | |
AMES Toxicity | Non AMES toxic | 0.9036 |
Carcinogens | Non-carcinogens | 0.7581 |
Fish Toxicity | Low FHMT | 0.8757 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8353 |
Honey Bee Toxicity | High HBT | 0.6763 |
Biodegradation | Ready biodegradable | 0.8123 |
Acute Oral Toxicity | III | 0.8692 |
Carcinogenicity (Three-class) | Non-required | 0.5380 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.5804 | LogS |
Caco-2 Permeability | 1.1641 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.4964 | LD50, mol/kg |
Fish Toxicity | 2.4823 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.2409 | 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