CASSYRANE
General Information
| Synonyms: | (±)-cis and trans-2-(1,1-Dimethylethyl)-2,5-dihydro-5-methyl-2-propylfuran |
| Chemical Names: | 2-tert-butyl-5-methyl-2-propyl-2,5-dihydrofuran |
| CAS number: | 871465-49-5 |
| JECFA number: | 2189 |
| FEMA number: | 4731 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/65 |
| Tox Monograph: | FAS 70-JECFA 79/195 |
| Specification: | FAO JECFA Monographs 16/69 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11658397 |
| IUPAC Name | 5-tert-butyl-2-methyl-5-propyl-2H-furan |
| InChI | InChI=1S/C12H22O/c1-6-8-12(11(3,4)5)9-7-10(2)13-12/h7,9-10H,6,8H2,1-5H3 |
| InChI Key | BWJMAXUUBRFWGV-UHFFFAOYSA-N |
| Canonical SMILES | CCCC1(C=CC(O1)C)C(C)(C)C |
| Molecular Formula | C12H22O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.307 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 200.0 |
| 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 A A A A A Q 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 D l S g g A I C A A A A B A C A A C B C A A A A A A A g A A A I C A A A A A g A B A I A I Q A C E A A E g A A I I A M A A A A P 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 = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 182.167 |
| Exact Mass | 182.167 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9935 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6723 |
| P-glycoprotein Substrate | Non-substrate | 0.5898 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6458 |
| Inhibitor | 0.5512 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8735 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3107 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8076 |
| CYP450 2D6 Substrate | Non-substrate | 0.8289 |
| CYP450 3A4 Substrate | Substrate | 0.5437 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5736 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7820 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6873 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9129 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5676 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9086 |
| Non-inhibitor | 0.8960 | |
| AMES Toxicity | Non AMES toxic | 0.9426 |
| Carcinogens | Non-carcinogens | 0.6115 |
| Fish Toxicity | High FHMT | 0.5833 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9731 |
| Honey Bee Toxicity | High HBT | 0.8151 |
| Biodegradation | Not ready biodegradable | 0.7730 |
| Acute Oral Toxicity | III | 0.8225 |
| Carcinogenicity (Three-class) | Non-required | 0.4636 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0327 | LogS |
| Caco-2 Permeability | 1.3965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8022 | LD50, mol/kg |
| Fish Toxicity | 1.5829 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2834 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dihydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydrofurans. These are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
From ClassyFire