Silicon nitride
General Information
| Mainterm | Silicon nitride |
| CAS Reg.No.(or other ID) | 12033-89-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3084099 |
| IUPAC Name | |
| InChI | InChI=1S/N4Si3/c1-5-2-6(1)3(5)7(1,2)4(5)6 |
| InChI Key | HQVNEWCFYHHQES-UHFFFAOYSA-N |
| Canonical SMILES | N12[Si]34N5[Si]16N3[Si]25N46 |
| Molecular Formula | Si3N4 |
| Wikipedia | silicon nitride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.283 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 154.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A D g A w A A A A A A A A A A A A A A A B Y s A A A A A A A A A A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 13.0 |
| Monoisotopic Mass | 139.943 |
| Exact Mass | 139.943 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9263 |
| Human Intestinal Absorption | HIA+ | 0.9696 |
| Caco-2 Permeability | Caco2+ | 0.5446 |
| P-glycoprotein Substrate | Non-substrate | 0.7137 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8711 |
| Non-inhibitor | 0.9853 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7979 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7852 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8334 |
| CYP450 2D6 Substrate | Non-substrate | 0.7989 |
| CYP450 3A4 Substrate | Non-substrate | 0.6817 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6076 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8541 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9097 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8221 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9374 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8961 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9603 |
| Non-inhibitor | 0.9495 | |
| AMES Toxicity | Non AMES toxic | 0.5902 |
| Carcinogens | Non-carcinogens | 0.8963 |
| Fish Toxicity | Low FHMT | 0.5111 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9132 |
| Honey Bee Toxicity | Low HBT | 0.5727 |
| Biodegradation | Not ready biodegradable | 0.8745 |
| Acute Oral Toxicity | III | 0.4588 |
| Carcinogenicity (Three-class) | Non-required | 0.5092 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4803 | LogS |
| Caco-2 Permeability | 1.3486 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5781 | LD50, mol/kg |
| Fish Toxicity | 2.0065 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4899 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Metalloid organides |
| Subclass | Metalloid nitrides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Metalloid nitrides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Metalloid nitride - Inorganic nitride - Inorganic salt - Inorganic metalloid salt |
| Description | This compound belongs to the class of inorganic compounds known as metalloid nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest metal atom is a metalloid. |
From ClassyFire