TETRAHYDROFURAN
General Information
| Mainterm | TETRAHYDROFURAN |
| CAS Reg.No.(or other ID) | 109-99-9 |
| Regnum |
175.105 175.320 177.1200 178.3950 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8028 |
| IUPAC Name | oxolane |
| InChI | InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 |
| InChI Key | WYURNTSHIVDZCO-UHFFFAOYSA-N |
| Canonical SMILES | C1CCOC1 |
| Molecular Formula | C4H8O |
| Wikipedia | tetrahydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.107 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 22.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 A C g g A I A A 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 A A A A A A A A C 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 A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 72.058 |
| Exact Mass | 72.058 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.6329 |
| P-glycoprotein Substrate | Non-substrate | 0.7337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9607 |
| Non-inhibitor | 0.9846 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7302 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5096 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8533 |
| CYP450 2D6 Substrate | Non-substrate | 0.8511 |
| CYP450 3A4 Substrate | Non-substrate | 0.7625 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7708 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8377 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9278 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7666 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8437 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6583 |
| Non-inhibitor | 0.9475 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7776 |
| Fish Toxicity | Low FHMT | 0.9019 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8979 |
| Honey Bee Toxicity | High HBT | 0.7049 |
| Biodegradation | Ready biodegradable | 0.6704 |
| Acute Oral Toxicity | III | 0.8356 |
| Carcinogenicity (Three-class) | Warning | 0.5597 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6223 | LogS |
| Caco-2 Permeability | 1.6622 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6714 | LD50, mol/kg |
| Fish Toxicity | 3.2784 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3640 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire