NERYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | NERYL BUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 999-40-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352162 |
| IUPAC Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate |
| InChI | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
| InChI Key | ZSBOMYJPSRFZAL-RAXLEYEMSA-N |
| Canonical SMILES | CCCC(=O)OCC=C(C)CCC=C(C)C |
| Molecular Formula | C14H24O2 |
| Wikipedia | neryl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.344 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 258.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A 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 E A A A g A B B I A I Q A C E A A E g A A I I A 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 | 26.3 |
| Monoisotopic Mass | 224.178 |
| Exact Mass | 224.178 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| 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 | 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+ | 0.9371 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6980 |
| P-glycoprotein Substrate | Non-substrate | 0.5776 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7317 |
| Non-inhibitor | 0.7205 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8692 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5488 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8819 |
| CYP450 2D6 Substrate | Non-substrate | 0.8814 |
| CYP450 3A4 Substrate | Substrate | 0.5298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6823 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9105 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9284 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8736 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9267 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6530 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8931 |
| Non-inhibitor | 0.8462 | |
| AMES Toxicity | Non AMES toxic | 0.9281 |
| Carcinogens | Carcinogens | 0.5692 |
| Fish Toxicity | High FHMT | 0.9567 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.8519 |
| Biodegradation | Ready biodegradable | 0.9698 |
| Acute Oral Toxicity | IV | 0.4928 |
| Carcinogenicity (Three-class) | Non-required | 0.5336 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8244 | LogS |
| Caco-2 Permeability | 1.1862 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4292 | LD50, mol/kg |
| Fish Toxicity | 0.5565 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0919 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Fatty acid 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire