(-)-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 SDF2D 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