General Information

Chemical name4-Methyl-2-propyl-1,3-dioxolane
CAS number4352-99-2
Flavouring typesubstances
FL No.06.095
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID98218
IUPAC Name4-methyl-2-propyl-1,3-dioxolane
InChIInChI=1S/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3
InChI KeyWRTYJFJOOTWPJP-UHFFFAOYSA-N
Canonical SMILESCCCC1OCC(O1)C
Molecular FormulaC7H14O2

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight130.187
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity83.0
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 Area18.5
Monoisotopic Mass130.099
Exact Mass130.099
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9872
Human Intestinal AbsorptionHIA+0.9939
Caco-2 PermeabilityCaco2+0.6574
P-glycoprotein SubstrateNon-substrate0.7698
P-glycoprotein InhibitorNon-inhibitor0.8070
Non-inhibitor0.7381
Renal Organic Cation TransporterNon-inhibitor0.8347
Distribution
Subcellular localizationMitochondria0.5465
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8975
CYP450 2D6 SubstrateNon-substrate0.8330
CYP450 3A4 SubstrateNon-substrate0.6127
CYP450 1A2 InhibitorNon-inhibitor0.6308
CYP450 2C9 InhibitorNon-inhibitor0.8183
CYP450 2D6 InhibitorNon-inhibitor0.8848
CYP450 2C19 InhibitorNon-inhibitor0.7603
CYP450 3A4 InhibitorNon-inhibitor0.8666
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7316
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8895
Non-inhibitor0.8644
AMES ToxicityNon AMES toxic0.9036
CarcinogensNon-carcinogens0.7581
Fish ToxicityLow FHMT0.8757
Tetrahymena Pyriformis ToxicityHigh TPT0.8353
Honey Bee ToxicityHigh HBT0.6763
BiodegradationReady biodegradable0.8123
Acute Oral ToxicityIII0.8692
Carcinogenicity (Three-class)Non-required0.5380

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.5804LogS
Caco-2 Permeability1.1641LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.4964LD50, mol/kg
Fish Toxicity2.4823pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2409pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassDioxolanes
Subclass1,3-dioxolanes
Intermediate Tree NodesNot available
Direct Parent1,3-dioxolanes
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsMeta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
DescriptionThis 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