MAGNESIUM
General Information
| Mainterm | MAGNESIUM |
| CAS Reg.No.(or other ID) | 7439-95-4 |
| Regnum |
177.1200 177.2260 176.200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5462224 |
| IUPAC Name | magnesium |
| InChI | InChI=1S/Mg |
| InChI Key | FYYHWMGAXLPEAU-UHFFFAOYSA-N |
| Canonical SMILES | [Mg] |
| Molecular Formula | Mg |
| Wikipedia | magnesium;3-[18-[bis(oxidanidyl)methylidene]-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-20-(2-oxidanidyl-2-oxidanylidene-ethyl)-2,3-dihydroporphyrin-23-id-2-yl]propanoate;hydron |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 24.305 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 23.985 |
| Exact Mass | 23.985 |
| 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+ | 0.9733 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7354 |
| P-glycoprotein Substrate | Non-substrate | 0.8810 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9787 |
| Non-inhibitor | 0.9858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9108 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8259 |
| CYP450 3A4 Substrate | Non-substrate | 0.8158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8809 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9880 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8820 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9746 | |
| AMES Toxicity | Non AMES toxic | 0.9633 |
| Carcinogens | Carcinogens | 0.6640 |
| Fish Toxicity | Low FHMT | 0.6181 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6631 |
| Honey Bee Toxicity | High HBT | 0.8314 |
| Biodegradation | Ready biodegradable | 0.7326 |
| Acute Oral Toxicity | III | 0.5846 |
| Carcinogenicity (Three-class) | Warning | 0.4769 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0958 | LogS |
| Caco-2 Permeability | 1.6017 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0135 | LD50, mol/kg |
| Fish Toxicity | 1.5413 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7156 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous metal compounds |
| Class | Homogeneous alkaline earth metal compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous alkaline earth metal compounds |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous alkaline earth metal |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous alkaline earth metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkaline earth metal atom. |
From ClassyFire
Targets
- General Function:
- Steroid hormone binding
- Specific Function:
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
- Gene Name:
- ATP1A1
- Uniprot ID:
- P05023
- Molecular Weight:
- 112895.01 Da
From T3DB