Behenyl Methacrylate
General Information
| Mainterm | Behenyl Methacrylate |
| CAS Reg.No.(or other ID) | 16669-27-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3034258 |
| IUPAC Name | docosyl 2-methylprop-2-enoate |
| InChI | InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3 |
| InChI Key | OCDWICPYKQMQSQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C |
| Molecular Formula | C26H50O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 394.684 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 23 |
| Complexity | 348.0 |
| 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 A C g g A I C C A A A B A C I A g D S C A A A A A A A A A A A A A E A A E A A B A I A I Q A C A A A E A A A A I I G A w K 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 | 394.381 |
| Exact Mass | 394.381 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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+ | 0.9543 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.7357 |
| P-glycoprotein Substrate | Non-substrate | 0.6008 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7117 |
| Non-inhibitor | 0.8396 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8386 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4930 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9064 |
| CYP450 2D6 Substrate | Non-substrate | 0.8808 |
| CYP450 3A4 Substrate | Non-substrate | 0.5446 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5694 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8787 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8411 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6689 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8620 |
| Non-inhibitor | 0.8578 | |
| AMES Toxicity | Non AMES toxic | 0.9290 |
| Carcinogens | Carcinogens | 0.5141 |
| Fish Toxicity | High FHMT | 0.9760 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9786 |
| Honey Bee Toxicity | High HBT | 0.8226 |
| Biodegradation | Ready biodegradable | 0.9798 |
| Acute Oral Toxicity | III | 0.5513 |
| Carcinogenicity (Three-class) | Non-required | 0.5814 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2945 | LogS |
| Caco-2 Permeability | 1.1927 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2806 | LD50, mol/kg |
| Fish Toxicity | 0.1287 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9623 | 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 - Alpha,beta-unsaturated carboxylic ester - Enoate 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