2,2-DIMETHYL-5-(1-METHYLPROPEN-1-YL) TETRAHYDROFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,2-DIMETHYL-5-(1-METHYLPROPEN-1-YL) TETRAHYDROFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 7416-35-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5363526 |
| IUPAC Name | 5-[(E)-but-2-en-2-yl]-2,2-dimethyloxolane |
| InChI | InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5+ |
| InChI Key | LPEYLSKLVYWOEQ-VMPITWQZSA-N |
| Canonical SMILES | CC=C(C)C1CCC(O1)(C)C |
| Molecular Formula | C10H18O |
| Wikipedia | (E)-tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)furan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 168.0 |
| 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 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 D F S g g A I C A A A A B A C A A i B C A A A A A A A g A A A A 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 O A w E A M 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 | 9.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9775 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6461 |
| P-glycoprotein Substrate | Non-substrate | 0.5685 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5814 |
| Non-inhibitor | 0.7273 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8328 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3617 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8381 |
| CYP450 2D6 Substrate | Non-substrate | 0.8458 |
| CYP450 3A4 Substrate | Substrate | 0.5985 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5558 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7672 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6226 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9144 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6370 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8957 |
| Non-inhibitor | 0.9032 | |
| AMES Toxicity | Non AMES toxic | 0.9512 |
| Carcinogens | Non-carcinogens | 0.7041 |
| Fish Toxicity | Low FHMT | 0.7093 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6348 |
| Honey Bee Toxicity | High HBT | 0.8469 |
| Biodegradation | Ready biodegradable | 0.7123 |
| Acute Oral Toxicity | III | 0.8306 |
| Carcinogenicity (Three-class) | Warning | 0.4764 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6457 | LogS |
| Caco-2 Permeability | 1.5078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6635 | LD50, mol/kg |
| Fish Toxicity | 1.5511 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6719 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - 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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire