(-)-MENTHOL ETHYLENE GLYCOL CARBONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | FRESCOLAT, TYPE MPC, MENTHOL GLYCOL CARBONATE |
| Chemical Names: | CARBONIC ACID, 2-HYDROXYETHYL 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER |
| CAS number: | 156324-78-6 |
| JECFA number: | 443 |
| FEMA number: | 3805 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/111 |
| Tox Monograph: | FAS 42-JECFA 51/381 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/99 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11507658 |
| IUPAC Name | |
| InChI | InChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m1./s1 |
| InChI Key | GIEFXLLRTJNFGT-LOCPCMAASA-N |
| Canonical SMILES | CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O.Cl |
| Molecular Formula | C14H20ClN3O2 |
| Wikipedia | zilpaterol hydrochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 297.783 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 361.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z M A A E A A A A A A A A A A A A A A A A A W A A A A A w A A A A B Y A A A F i x A A A A H g A Q C A A A D D z h m A Y z w I P A A g C I A i R C U A C C A A A h A g A I i I A I f I i K d i L A 0 Z G U c A h u 1 g P Y 2 C e w w K A O A A A A Q A A C A C A A A A C A A A Q A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 64.6 |
| Monoisotopic Mass | 297.124 |
| Exact Mass | 297.124 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7363 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2- | 0.5830 |
| P-glycoprotein Substrate | Substrate | 0.6161 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9413 |
| Non-inhibitor | 0.6879 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7928 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5800 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6460 |
| CYP450 2D6 Substrate | Non-substrate | 0.7621 |
| CYP450 3A4 Substrate | Substrate | 0.6968 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5528 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7696 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8024 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7122 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6985 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5234 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9121 |
| Inhibitor | 0.5000 | |
| AMES Toxicity | Non AMES toxic | 0.6359 |
| Carcinogens | Non-carcinogens | 0.8796 |
| Fish Toxicity | High FHMT | 0.8563 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9391 |
| Honey Bee Toxicity | Low HBT | 0.7904 |
| Biodegradation | Not ready biodegradable | 0.9960 |
| Acute Oral Toxicity | III | 0.6124 |
| Carcinogenicity (Three-class) | Non-required | 0.6528 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1120 | LogS |
| Caco-2 Permeability | 1.0406 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5228 | LD50, mol/kg |
| Fish Toxicity | 1.4704 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3711 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Benzimidazole - Azepine - Aralkylamine - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - 1,2-aminoalcohol - Urea - Secondary alcohol - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
From ClassyFire