OCTAFLUOROCYCLOBUTANE
General Information
| Mainterm | OCTAFLUOROCYCLOBUTANE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 115-25-3 |
| Regnum |
173.360 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8263 |
| IUPAC Name | 1,1,2,2,3,3,4,4-octafluorocyclobutane |
| InChI | InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10 |
| InChI Key | BCCOBQSFUDVTJQ-UHFFFAOYSA-N |
| Canonical SMILES | C1(C(C(C1(F)F)(F)F)(F)F)(F)F |
| Molecular Formula | C4F8 |
| Wikipedia | octafluorocyclobutane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.031 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Complexity | 151.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g A c A A A A A A A A A A A A A A A A B 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 C Q A A A A A A C 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 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 A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 199.987 |
| Exact Mass | 199.987 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9765 |
| Caco-2 Permeability | Caco2+ | 0.7255 |
| P-glycoprotein Substrate | Non-substrate | 0.8543 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9377 |
| Non-inhibitor | 0.9839 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8971 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6346 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8972 |
| CYP450 2D6 Substrate | Non-substrate | 0.7597 |
| CYP450 3A4 Substrate | Non-substrate | 0.7230 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6182 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7833 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9454 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7763 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9107 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8650 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9823 |
| Non-inhibitor | 0.9271 | |
| AMES Toxicity | Non AMES toxic | 0.9649 |
| Carcinogens | Carcinogens | 0.5516 |
| Fish Toxicity | High FHMT | 0.5595 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9863 |
| Honey Bee Toxicity | High HBT | 0.8068 |
| Biodegradation | Not ready biodegradable | 0.9316 |
| Acute Oral Toxicity | III | 0.6614 |
| Carcinogenicity (Three-class) | Non-required | 0.5835 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7897 | LogS |
| Caco-2 Permeability | 1.6691 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3054 | LD50, mol/kg |
| Fish Toxicity | 1.4845 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6390 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Organofluorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organofluorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom. |
From ClassyFire