1,3-dioxolane
General Information
| Mainterm | 1,3-dioxolane |
| CAS Reg.No.(or other ID) | 646-06-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12586 |
| IUPAC Name | 1,3-dioxolane |
| InChI | InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 |
| InChI Key | WNXJIVFYUVYPPR-UHFFFAOYSA-N |
| Canonical SMILES | C1COCO1 |
| Molecular Formula | C3H6O2 |
| Wikipedia | dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.079 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 24.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A A C g g A M A C A A A B 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 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 | 18.5 |
| Monoisotopic Mass | 74.037 |
| Exact Mass | 74.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 0.9783 |
| Caco-2 Permeability | Caco2+ | 0.5460 |
| P-glycoprotein Substrate | Non-substrate | 0.7865 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9270 |
| Non-inhibitor | 0.9868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7982 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4956 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9009 |
| CYP450 2D6 Substrate | Non-substrate | 0.8465 |
| CYP450 3A4 Substrate | Non-substrate | 0.7414 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7430 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8406 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8661 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9430 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8763 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8613 |
| Non-inhibitor | 0.9620 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8420 |
| Fish Toxicity | Low FHMT | 0.9683 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9254 |
| Honey Bee Toxicity | High HBT | 0.6399 |
| Biodegradation | Ready biodegradable | 0.7304 |
| Acute Oral Toxicity | III | 0.7968 |
| Carcinogenicity (Three-class) | Warning | 0.4799 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1277 | LogS |
| Caco-2 Permeability | 1.4969 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4242 | LD50, mol/kg |
| Fish Toxicity | 3.8490 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2312 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire