DICUMYL PEROXIDE
General Information
| Mainterm | DICUMYL PEROXIDE |
| CAS Reg.No.(or other ID) | 80-43-3 |
| Regnum |
175.105 175.300 177.2600 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6641 |
| IUPAC Name | 2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene |
| InChI | InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 |
| InChI Key | XMNIXWIUMCBBBL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2 |
| Molecular Formula | C18H22O2 |
| Wikipedia | dicumyl peroxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.372 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 254.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 w Y A A A A A A A A A A B Q A A A G g A A B A A A D E S A m A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A E R C A M A A k w A E I i A e A w O A O 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 A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 270.162 |
| Exact Mass | 270.162 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8009 |
| P-glycoprotein Substrate | Non-substrate | 0.6775 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.8784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8576 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7615 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8117 |
| CYP450 2D6 Substrate | Non-substrate | 0.8791 |
| CYP450 3A4 Substrate | Substrate | 0.5251 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6250 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5725 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9238 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5416 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6786 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9530 |
| Non-inhibitor | 0.8269 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6487 |
| Fish Toxicity | High FHMT | 0.7236 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8275 |
| Honey Bee Toxicity | High HBT | 0.8366 |
| Biodegradation | Not ready biodegradable | 0.9513 |
| Acute Oral Toxicity | III | 0.8240 |
| Carcinogenicity (Three-class) | Non-required | 0.4587 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9390 | LogS |
| Caco-2 Permeability | 1.8244 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7876 | LD50, mol/kg |
| Fish Toxicity | 0.7982 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7637 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Dialkyl peroxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire