3-NONANON-1-YL ACETATE
General Information
| Mainterm | 3-NONANON-1-YL ACETATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 7779-54-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12678469 |
| IUPAC Name | 3-oxononyl acetate |
| InChI | InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3 |
| InChI Key | SIDKXKCKKVBGMY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(=O)CCOC(=O)C |
| Molecular Formula | C11H20O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.278 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 175.0 |
| 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 C A S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Y A A A A C A A A E I A A A A A G I y K C 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 | 43.4 |
| Monoisotopic Mass | 200.141 |
| Exact Mass | 200.141 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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 | 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.6957 |
| P-glycoprotein Substrate | Non-substrate | 0.6592 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7750 |
| Non-inhibitor | 0.7411 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8612 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8412 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8943 |
| CYP450 2D6 Substrate | Non-substrate | 0.8875 |
| CYP450 3A4 Substrate | Non-substrate | 0.6296 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6631 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8665 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8692 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9213 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8209 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9243 |
| Non-inhibitor | 0.8592 | |
| AMES Toxicity | Non AMES toxic | 0.9673 |
| Carcinogens | Carcinogens | 0.5255 |
| Fish Toxicity | High FHMT | 0.8636 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9764 |
| Honey Bee Toxicity | High HBT | 0.7292 |
| Biodegradation | Ready biodegradable | 0.9611 |
| Acute Oral Toxicity | II | 0.5356 |
| Carcinogenicity (Three-class) | Non-required | 0.6064 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3348 | LogS |
| Caco-2 Permeability | 0.8988 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8227 | LD50, mol/kg |
| Fish Toxicity | 0.6669 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6238 | 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 - Ketone - 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