PROPYLENE CARBONATE
General Information
| Mainterm | PROPYLENE CARBONATE |
| CAS Reg.No.(or other ID) | 108-32-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7924 |
| IUPAC Name | 4-methyl-1,3-dioxolan-2-one |
| InChI | InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3 |
| InChI Key | RUOJZAUFBMNUDX-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(=O)O1 |
| Molecular Formula | C4H6O3 |
| Wikipedia | propylene carbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.089 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 88.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M A A A A A A A A A A A A A A A A A A A A S 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 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 R A A A A A A A g A A A A A A A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 102.032 |
| Exact Mass | 102.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9678 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5323 |
| P-glycoprotein Substrate | Non-substrate | 0.7941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7632 |
| Non-inhibitor | 0.9861 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8853 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7888 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8356 |
| CYP450 2D6 Substrate | Non-substrate | 0.8561 |
| CYP450 3A4 Substrate | Non-substrate | 0.6516 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6869 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9228 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8406 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9843 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9283 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9693 |
| Non-inhibitor | 0.9788 | |
| AMES Toxicity | Non AMES toxic | 0.7075 |
| Carcinogens | Non-carcinogens | 0.8851 |
| Fish Toxicity | Low FHMT | 0.8309 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7148 |
| Honey Bee Toxicity | High HBT | 0.7678 |
| Biodegradation | Ready biodegradable | 0.9097 |
| Acute Oral Toxicity | IV | 0.6199 |
| Carcinogenicity (Three-class) | Non-required | 0.5084 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3898 | LogS |
| Caco-2 Permeability | 1.1657 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.5281 | LD50, mol/kg |
| Fish Toxicity | 2.1386 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7230 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Carbonic acid diesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carbonic acid diesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Carbonic acid diester - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group. |
From ClassyFire