1-CYCLOPROPANEMETHYL-4-METHOXYBENZENE
General Information
| Chemical Names: | 1-(cyclopropylmethyl)-4-methoxybenzene |
| CAS number: | 16510-27-3 |
| JECFA number: | 2190 |
| FEMA number: | 4759 |
| 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 | 6422476 |
| IUPAC Name | 1-(cyclopropylmethyl)-4-methoxybenzene |
| InChI | InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3 |
| InChI Key | SHLSJFDJYSSUIP-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)CC2CC2 |
| Molecular Formula | C11H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A G A A A A A 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 Q S A m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q A e A w O A O I A A A A A A A A A B 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 | 162.104 |
| Exact Mass | 162.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9413 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.8360 |
| P-glycoprotein Substrate | Non-substrate | 0.6456 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9115 |
| Non-inhibitor | 0.8873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7900 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8246 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7399 |
| CYP450 2D6 Substrate | Non-substrate | 0.7995 |
| CYP450 3A4 Substrate | Non-substrate | 0.6314 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7596 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8625 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8992 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9363 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5799 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6371 |
| Non-inhibitor | 0.9131 | |
| AMES Toxicity | Non AMES toxic | 0.7708 |
| Carcinogens | Non-carcinogens | 0.8076 |
| Fish Toxicity | High FHMT | 0.8569 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8410 |
| Honey Bee Toxicity | High HBT | 0.8476 |
| Biodegradation | Not ready biodegradable | 0.7446 |
| Acute Oral Toxicity | III | 0.5610 |
| Carcinogenicity (Three-class) | Non-required | 0.4666 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4675 | LogS |
| Caco-2 Permeability | 1.6239 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0856 | LD50, mol/kg |
| Fish Toxicity | 1.1719 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2296 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire