Relevant Data

Food Additives Approved in the United States


General Information

CAS number: 1195-92-2
JECFA number: 2145
FEMA number: 4655
Functional Class: Flavouring Agent
FLAVOURING_AGENT

From apps.who.int


Evaluations

Evaluation year: 2012
ADI: No safety concern at current levels of intake when used as a flavouring agent
Specs Code: N
Report: TRS 974-JECFA 76
Tox Monograph: FAS 67 JECFA 76
Specification: Compendium of FAO food additive specifications

From apps.who.int


Computed Descriptors

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2D Structure
CID91496
IUPAC Name6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
InChIInChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
InChI KeyCCEFMUBVSUDRLG-UHFFFAOYSA-N
Canonical SMILESCC(=C)C1CCC2(C(C1)O2)C
Molecular FormulaC10H16O
Wikipedialimonene 1,2-epoxide

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight152.237
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Complexity197.0
CACTVS Substructure Key Fingerprint A A A D c e B w I A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A B I A A A A A A A A A A G g A A A A A A D V S g g A I C A A A A B A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A C A A A E g A A A A A G A w P A O A A A A A A A A A A D A A A I A A B A A A A A A A A A A A A = =
Topological Polar Surface Area12.5
Monoisotopic Mass152.12
Exact Mass152.12
XLogP3None
XLogP3-AA2.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
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+0.9626
Human Intestinal AbsorptionHIA+0.9818
Caco-2 PermeabilityCaco2+0.6665
P-glycoprotein SubstrateSubstrate0.5882
P-glycoprotein InhibitorNon-inhibitor0.6437
Non-inhibitor0.8979
Renal Organic Cation TransporterNon-inhibitor0.7839
Distribution
Subcellular localizationLysosome0.5804
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8586
CYP450 2D6 SubstrateNon-substrate0.8429
CYP450 3A4 SubstrateSubstrate0.5669
CYP450 1A2 InhibitorInhibitor0.7089
CYP450 2C9 InhibitorNon-inhibitor0.5512
CYP450 2D6 InhibitorNon-inhibitor0.9316
CYP450 2C19 InhibitorInhibitor0.5571
CYP450 3A4 InhibitorNon-inhibitor0.8418
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8628
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8685
Non-inhibitor0.8547
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8036
Fish ToxicityHigh FHMT0.7606
Tetrahymena Pyriformis ToxicityLow TPT0.7608
Honey Bee ToxicityHigh HBT0.8273
BiodegradationNot ready biodegradable0.6793
Acute Oral ToxicityIII0.8102
Carcinogenicity (Three-class)Non-required0.5510

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.7243LogS
Caco-2 Permeability1.6504LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6719LD50, mol/kg
Fish Toxicity0.7134pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2293pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassOxepanes
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentOxepanes
Alternative Parents
Molecular FrameworkAliphatic heteropolycyclic compounds
SubstituentsOxepane - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

From ClassyFire