LAURYL PEROXIDE
General Information
| Mainterm | LAURYL PEROXIDE |
| CAS Reg.No.(or other ID) | 2895-03-6 |
| Regnum |
176.170 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76169 |
| IUPAC Name | 1-dodecylperoxydodecane |
| InChI | InChI=1S/C24H50O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 |
| InChI Key | LGJCFVYMIJLQJO-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCOOCCCCCCCCCCCC |
| Molecular Formula | C24H50O2 |
| Wikipedia | lauryl peroxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.662 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 23 |
| Complexity | 206.0 |
| 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 B A A A C A C g g A I 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 A A A I A A A A A A A A E A A A A A A 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 | 18.5 |
| Monoisotopic Mass | 370.381 |
| Exact Mass | 370.381 |
| XLogP3 | None |
| XLogP3-AA | 11.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7049 |
| P-glycoprotein Substrate | Non-substrate | 0.6835 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8138 |
| Non-inhibitor | 0.9389 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8456 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4152 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8945 |
| CYP450 2D6 Substrate | Non-substrate | 0.8401 |
| CYP450 3A4 Substrate | Non-substrate | 0.6423 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7112 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9149 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9226 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8989 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9614 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7251 |
| Non-inhibitor | 0.7800 | |
| AMES Toxicity | Non AMES toxic | 0.8192 |
| Carcinogens | Carcinogens | 0.7461 |
| Fish Toxicity | High FHMT | 0.6634 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8169 |
| Honey Bee Toxicity | High HBT | 0.7507 |
| Biodegradation | Ready biodegradable | 0.6532 |
| Acute Oral Toxicity | III | 0.6686 |
| Carcinogenicity (Three-class) | Non-required | 0.6321 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6778 | LogS |
| Caco-2 Permeability | 1.1917 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9279 | LD50, mol/kg |
| Fish Toxicity | 1.0152 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2545 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Organic peroxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl peroxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl peroxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups. |
From ClassyFire