2-(3-PHENYLPROPYL)TETRAHYDROFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-(3-PHENYLPROPYL)TETRAHYDROFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 3208-40-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62490 |
| IUPAC Name | 2-(3-phenylpropyl)oxolane |
| InChI | InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2 |
| InChI Key | PBXKRPSGIACPQF-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(OC1)CCCC2=CC=CC=C2 |
| Molecular Formula | C13H18O |
| Wikipedia | 2-(3-phenylpropyl)tetrahydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 149.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D B S g m A I w A I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C C I A A k g A A I i A e A w P A O 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 | 190.136 |
| Exact Mass | 190.136 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9854 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7063 |
| P-glycoprotein Substrate | Non-substrate | 0.7886 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9230 |
| Non-inhibitor | 0.7465 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6142 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5640 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8353 |
| CYP450 2D6 Substrate | Non-substrate | 0.8488 |
| CYP450 3A4 Substrate | Non-substrate | 0.7419 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5272 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6194 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8764 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7219 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9665 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6081 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5069 |
| Non-inhibitor | 0.8946 | |
| AMES Toxicity | Non AMES toxic | 0.8125 |
| Carcinogens | Non-carcinogens | 0.8368 |
| Fish Toxicity | High FHMT | 0.6584 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9658 |
| Honey Bee Toxicity | High HBT | 0.7126 |
| Biodegradation | Ready biodegradable | 0.6253 |
| Acute Oral Toxicity | III | 0.8839 |
| Carcinogenicity (Three-class) | Warning | 0.4294 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1704 | LogS |
| Caco-2 Permeability | 1.5987 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9717 | LD50, mol/kg |
| Fish Toxicity | 1.6843 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1435 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Tetrahydrofuran - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire