BUTANEDIOL FORMAL
General Information
| Mainterm | BUTANEDIOL FORMAL |
| CAS Reg.No.(or other ID) | 505-65-7 |
| Regnum |
177.2470 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68162 |
| IUPAC Name | 1,3-dioxepane |
| InChI | InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2 |
| InChI Key | CZLMRJZAHXYRIX-UHFFFAOYSA-N |
| Canonical SMILES | C1CCOCOC1 |
| Molecular Formula | C5H10O2 |
| Wikipedia | 1,3-dioxepane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 39.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 B I A A A A A A A A A A G g A A A A A A C 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 Q A A A A A A A g A A A E A A A E 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9708 |
| Human Intestinal Absorption | HIA+ | 0.9502 |
| Caco-2 Permeability | Caco2+ | 0.5965 |
| P-glycoprotein Substrate | Non-substrate | 0.7633 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9326 |
| Non-inhibitor | 0.9885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7952 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4688 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8977 |
| CYP450 2D6 Substrate | Non-substrate | 0.8428 |
| CYP450 3A4 Substrate | Non-substrate | 0.7402 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8570 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9302 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9497 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9598 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7974 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.7047 |
| Carcinogens | Non-carcinogens | 0.8076 |
| Fish Toxicity | Low FHMT | 0.9520 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8874 |
| Honey Bee Toxicity | High HBT | 0.6701 |
| Biodegradation | Ready biodegradable | 0.6288 |
| Acute Oral Toxicity | III | 0.7768 |
| Carcinogenicity (Three-class) | Non-required | 0.4313 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8708 | LogS |
| Caco-2 Permeability | 1.5797 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8018 | LD50, mol/kg |
| Fish Toxicity | 3.6774 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0256 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxepanes |
| Subclass | 1,3-dioxepanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,3-dioxepane - 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-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. |
From ClassyFire