N-CYCLOPROPYL-TRANS-2-CIS-6-NONADIENAMIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | N-CYCLOPROPYL-TRANS-2-CIS-6-NONADIENAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 608514-55-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11469606 |
| IUPAC Name | (2E,6Z)-N-cyclopropylnona-2,6-dienamide |
| InChI | InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+ |
| InChI Key | BTSTZWOTLKSKHV-ODYTWBPASA-N |
| Canonical SMILES | CCC=CCCC=CC(=O)NC1CC1 |
| Molecular Formula | C12H19NO |
| Wikipedia | (2E,6Z)-N-cyclopropylnona-2,6-dienamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 193.29 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 227.0 |
| 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 G 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 C C j 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 A A A A A A Q A E A A A A l g C I A 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 = = |
| Topological Polar Surface Area | 29.1 |
| Monoisotopic Mass | 193.147 |
| Exact Mass | 193.147 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9945 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.6055 |
| P-glycoprotein Substrate | Non-substrate | 0.6770 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7899 |
| Non-inhibitor | 0.7940 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8768 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3859 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7539 |
| CYP450 2D6 Substrate | Non-substrate | 0.7633 |
| CYP450 3A4 Substrate | Non-substrate | 0.5986 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5277 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7829 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9508 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7919 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9482 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5571 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9436 |
| Non-inhibitor | 0.9189 | |
| AMES Toxicity | Non AMES toxic | 0.8295 |
| Carcinogens | Non-carcinogens | 0.7990 |
| Fish Toxicity | High FHMT | 0.5245 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9771 |
| Honey Bee Toxicity | Low HBT | 0.6421 |
| Biodegradation | Ready biodegradable | 0.6138 |
| Acute Oral Toxicity | III | 0.6985 |
| Carcinogenicity (Three-class) | Non-required | 0.5656 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2033 | LogS |
| Caco-2 Permeability | 1.3847 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9766 | LD50, mol/kg |
| Fish Toxicity | 1.4592 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4000 | 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 homomonocyclic 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 homomonocyclic 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