N-ISOBUTYLDECA-TRANS-2-TRANS-4-DIENAMIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | N-ISOBUTYLDECA-TRANS-2-TRANS-4-DIENAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 18836-52-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5318516 |
| IUPAC Name | (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide |
| InChI | InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+ |
| InChI Key | MAGQQZHFHJDIRE-BNFZFUHLSA-N |
| Canonical SMILES | CCCCCC=CC=CC(=O)NCC(C)C |
| Molecular Formula | C14H25NO |
| Wikipedia | pellitorine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 223.36 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 229.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 A A A A A A A A A A A A A A A A A H g A Q A A A A D Q D B g A Q C A A L A A A C I A C F S E A C A A A A g A A A I C I A I A E g I A A I A A Q A E A A A A l g C I g Y 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 = = |
| Topological Polar Surface Area | 29.1 |
| Monoisotopic Mass | 223.194 |
| Exact Mass | 223.194 |
| XLogP3 | None |
| XLogP3-AA | 4.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9970 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6343 |
| P-glycoprotein Substrate | Non-substrate | 0.6462 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6696 |
| Non-inhibitor | 0.6998 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8886 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3945 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8004 |
| CYP450 2D6 Substrate | Non-substrate | 0.7094 |
| CYP450 3A4 Substrate | Non-substrate | 0.5460 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5916 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7549 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8502 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9675 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7884 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9726 |
| Non-inhibitor | 0.8631 | |
| AMES Toxicity | Non AMES toxic | 0.9080 |
| Carcinogens | Non-carcinogens | 0.5062 |
| Fish Toxicity | High FHMT | 0.7101 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9819 |
| Honey Bee Toxicity | High HBT | 0.5249 |
| Biodegradation | Ready biodegradable | 0.6065 |
| Acute Oral Toxicity | III | 0.6925 |
| Carcinogenicity (Three-class) | Non-required | 0.5553 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4077 | LogS |
| Caco-2 Permeability | 1.3863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0011 | LD50, mol/kg |
| Fish Toxicity | 1.4418 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6083 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty amides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acyl amines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
From ClassyFire