(R)-N-(1-METHOXY-4-METHYLPENTAN-2-YL)- 3,4-DIMETHYLBENZAMIDE
General Information
| Chemical Names: | (R)-N-(1-METHOXY-4-METHYLPENTAN-2-YL)- 3,4-DIMETHYLBENZAMIDE |
| CAS number: | 851669-60-8 |
| JECFA number: | 2226 |
| FEMA number: | 4751 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2016 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 1000-JECFA 82/93 |
| Specification: | FAO JECFA Monographs 19/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 637195 |
| IUPAC Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| InChI | InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 |
| InChI Key | JIGCTXHIECXYRJ-ILWBRPEASA-N |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C |
| Molecular Formula | C22H42O2 |
| Wikipedia | (Z)-phytyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 338.576 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 15 |
| Complexity | 344.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A A g A A I I A M A g M A 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 338.318 |
| Exact Mass | 338.318 |
| XLogP3 | None |
| XLogP3-AA | 8.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9398 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.6681 |
| P-glycoprotein Substrate | Non-substrate | 0.6152 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7702 |
| Inhibitor | 0.5960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8380 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6095 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8589 |
| CYP450 2D6 Substrate | Non-substrate | 0.8748 |
| CYP450 3A4 Substrate | Substrate | 0.5118 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7663 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8874 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9647 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7180 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8928 |
| Non-inhibitor | 0.8911 | |
| AMES Toxicity | Non AMES toxic | 0.9385 |
| Carcinogens | Carcinogens | 0.5219 |
| Fish Toxicity | High FHMT | 0.9733 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9980 |
| Honey Bee Toxicity | High HBT | 0.8605 |
| Biodegradation | Ready biodegradable | 0.9558 |
| Acute Oral Toxicity | III | 0.5909 |
| Carcinogenicity (Three-class) | Non-required | 0.5291 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6996 | LogS |
| Caco-2 Permeability | 1.2198 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5219 | LD50, mol/kg |
| Fish Toxicity | 0.2099 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0920 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic diterpenoid - Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
From ClassyFire