N-(2-(PYRIDIN-2-YL)ETHYL)-3-P-MENTHANECARBOXAMIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 847565-09-7 |
| JECFA number: | 2008 |
| FEMA number: | 4549 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/49 |
| Tox Monograph: | FAS 64-JECFA 73/119 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 56969824 |
| IUPAC Name | 5-methyl-2-propan-2-yl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide |
| InChI | InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21) |
| InChI Key | WXABJFUNSDXVNH-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(C1)C(=O)NCCC2=CC=CC=N2)C(C)C |
| Molecular Formula | C18H28N2O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.435 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 329.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 I 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 8 Q A A A A A A A A A A B g A A A H g A Q A A A A D Q j B l g Q + g J L I E A C o A T V 3 V A C C g C A x A i A I 2 K E 4 Z J g I I P L A 0 Z G E I A h g l g D I y A c Y i M C O g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.0 |
| Monoisotopic Mass | 288.22 |
| Exact Mass | 288.22 |
| XLogP3 | None |
| XLogP3-AA | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9169 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.5988 |
| P-glycoprotein Substrate | Substrate | 0.6166 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5662 |
| Non-inhibitor | 0.6829 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5569 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6124 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7756 |
| CYP450 2D6 Substrate | Non-substrate | 0.6552 |
| CYP450 3A4 Substrate | Substrate | 0.6284 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5406 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6101 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8411 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6682 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5297 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8295 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9739 |
| Inhibitor | 0.6004 | |
| AMES Toxicity | Non AMES toxic | 0.8436 |
| Carcinogens | Non-carcinogens | 0.9078 |
| Fish Toxicity | High FHMT | 0.8825 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9936 |
| Honey Bee Toxicity | Low HBT | 0.8342 |
| Biodegradation | Not ready biodegradable | 0.9787 |
| Acute Oral Toxicity | III | 0.6786 |
| Carcinogenicity (Three-class) | Non-required | 0.6978 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5594 | LogS |
| Caco-2 Permeability | 1.2524 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1916 | LD50, mol/kg |
| Fish Toxicity | 1.1685 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7747 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aromatic monoterpenoid - Monocyclic monoterpenoid - P-menthane monoterpenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire