L-MONOMENTHYL GLUTARATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (L)-MONOMENTHANE-3-YL GLUTARATE |
| CAS number: | 220621-22-7 |
| JECFA number: | 1414 |
| FEMA number: | 4006 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| Meeting: | 69 |
| Specs Code: | S |
| Comments: | Intake estimate exceeds the TTC of 1800 µg/person per day for the class, hence requiring a re-evaluation. |
| Report: | RS 952-JECFA 69/152 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24752885 |
| IUPAC Name | 5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid |
| InChI | InChI=1S/C15H26O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t11-,12+,13-/m1/s1 |
| InChI Key | CTMTYSVTTGVYAW-FRRDWIJNSA-N |
| Canonical SMILES | CC1CCC(C(C1)OC(=O)CCCC(=O)O)C(C)C |
| Molecular Formula | C15H26O4 |
| Wikipedia | (-)-monomenthyl glutarate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.369 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 311.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w A A A A A A A A A A A A A A A A G g A A C A A A D R S g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C Q A A E A A A A A A G I 5 v g O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 63.6 |
| Monoisotopic Mass | 270.183 |
| Exact Mass | 270.183 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.8377 |
| Human Intestinal Absorption | HIA+ | 0.9096 |
| Caco-2 Permeability | Caco2+ | 0.5328 |
| P-glycoprotein Substrate | Substrate | 0.5197 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7680 |
| Inhibitor | 0.6108 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8876 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9344 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7939 |
| CYP450 2D6 Substrate | Non-substrate | 0.8971 |
| CYP450 3A4 Substrate | Substrate | 0.6115 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8502 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9189 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8008 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9757 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9201 |
| Non-inhibitor | 0.8657 | |
| AMES Toxicity | Non AMES toxic | 0.8609 |
| Carcinogens | Non-carcinogens | 0.9054 |
| Fish Toxicity | High FHMT | 0.9845 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | High HBT | 0.7591 |
| Biodegradation | Not ready biodegradable | 0.5762 |
| Acute Oral Toxicity | III | 0.6976 |
| Carcinogenicity (Three-class) | Non-required | 0.7798 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1101 | LogS |
| Caco-2 Permeability | 0.7804 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2806 | LD50, mol/kg |
| Fish Toxicity | 1.0782 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3167 | pIGC50, ug/L |
From admetSAR