SULFUR
General Information
| Mainterm | SULFUR |
| CAS Reg.No.(or other ID) | 7704-34-9 |
| Regnum |
175.105 177.1210 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362487 |
| IUPAC Name | sulfur |
| InChI | InChI=1S/S |
| InChI Key | NINIDFKCEFEMDL-UHFFFAOYSA-N |
| Canonical SMILES | [S] |
| Molecular Formula | S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 32.06 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 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 | 1.0 |
| Monoisotopic Mass | 31.972 |
| Exact Mass | 31.972 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| 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+ | 0.9758 |
| Human Intestinal Absorption | HIA+ | 0.9913 |
| Caco-2 Permeability | Caco2+ | 0.7372 |
| P-glycoprotein Substrate | Non-substrate | 0.8956 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9765 |
| Non-inhibitor | 0.9903 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9215 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5942 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8443 |
| CYP450 2D6 Substrate | Non-substrate | 0.8344 |
| CYP450 3A4 Substrate | Non-substrate | 0.8266 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8598 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8992 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9686 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9853 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7956 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9638 |
| Non-inhibitor | 0.9738 | |
| AMES Toxicity | Non AMES toxic | 0.9470 |
| Carcinogens | Carcinogens | 0.6471 |
| Fish Toxicity | High FHMT | 0.6004 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5333 |
| Honey Bee Toxicity | High HBT | 0.8726 |
| Biodegradation | Not ready biodegradable | 0.7810 |
| Acute Oral Toxicity | III | 0.5765 |
| Carcinogenicity (Three-class) | Non-required | 0.5045 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7560 | LogS |
| Caco-2 Permeability | 1.6822 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1523 | LD50, mol/kg |
| Fish Toxicity | 1.5979 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1288 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal organides |
| Subclass | Other non-metal sulfides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal sulfides |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Other non-metal sulfide |
| Description | This compound belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. |
From ClassyFire