ISOPROPYL PEROXYDICARBONATE
General Information
| Mainterm | ISOPROPYL PEROXYDICARBONATE |
| CAS Reg.No.(or other ID) | 105-64-6 |
| Regnum |
175.105 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7769 |
| IUPAC Name | propan-2-yl propan-2-yloxycarbonyloxy carbonate |
| InChI | InChI=1S/C8H14O6/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3 |
| InChI Key | BWJUFXUULUEGMA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)OC(=O)OOC(=O)OC(C)C |
| Molecular Formula | C8H14O6 |
| Wikipedia | diisopropyl peroxydicarbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 176.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O 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 B S g g A I C C A A A B A A I A A A A C A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 71.1 |
| Monoisotopic Mass | 206.079 |
| Exact Mass | 206.079 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| 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+ | 0.9652 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2- | 0.5999 |
| P-glycoprotein Substrate | Non-substrate | 0.7951 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7025 |
| Non-inhibitor | 0.8953 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9582 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8379 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8782 |
| CYP450 2D6 Substrate | Non-substrate | 0.8781 |
| CYP450 3A4 Substrate | Non-substrate | 0.5893 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9084 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8532 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8570 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9452 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9425 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.9629 | |
| AMES Toxicity | Non AMES toxic | 0.6599 |
| Carcinogens | Carcinogens | 0.6320 |
| Fish Toxicity | High FHMT | 0.8452 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9398 |
| Honey Bee Toxicity | High HBT | 0.8665 |
| Biodegradation | Ready biodegradable | 0.7864 |
| Acute Oral Toxicity | III | 0.7857 |
| Carcinogenicity (Three-class) | Non-required | 0.6654 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3363 | LogS |
| Caco-2 Permeability | 0.5114 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0155 | LD50, mol/kg |
| Fish Toxicity | 1.3702 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8557 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic carbonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic 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 organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof. |
From ClassyFire