FLUORINE
General Information
| Mainterm | FLUORINE |
| CAS Reg.No.(or other ID) | 7782-41-4 |
| Regnum |
177.1615 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24524 |
| IUPAC Name | molecular fluorine |
| InChI | InChI=1S/F2/c1-2 |
| InChI Key | PXGOKWXKJXAPGV-UHFFFAOYSA-N |
| Canonical SMILES | FF |
| Molecular Formula | F2 |
| Wikipedia | difluorine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 37.997 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A Y 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 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 | 37.997 |
| Exact Mass | 37.997 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9860 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.6775 |
| P-glycoprotein Substrate | Non-substrate | 0.8950 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9591 |
| Non-inhibitor | 0.9900 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9215 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4541 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8650 |
| CYP450 2D6 Substrate | Non-substrate | 0.7646 |
| CYP450 3A4 Substrate | Non-substrate | 0.7863 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6877 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8420 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9228 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8813 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9450 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9160 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9597 |
| Non-inhibitor | 0.9599 | |
| AMES Toxicity | Non AMES toxic | 0.9129 |
| Carcinogens | Carcinogens | 0.7852 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7649 |
| Honey Bee Toxicity | High HBT | 0.8165 |
| Biodegradation | Not ready biodegradable | 0.7266 |
| Acute Oral Toxicity | III | 0.5569 |
| Carcinogenicity (Three-class) | Non-required | 0.4597 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7774 | LogS |
| Caco-2 Permeability | 1.5641 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5138 | LD50, mol/kg |
| Fish Toxicity | 0.8694 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0404 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Homogeneous halogens |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous halogens |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous halogen |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. |
From ClassyFire