CLAY (KAOLIN)
General Information
| Mainterm | CLAY (KAOLIN) |
| CAS Reg.No.(or other ID) | 1332-58-7 |
| Regnum |
175.300 176.170 178.3297 186.1256 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 56841936 |
| IUPAC Name | oxo-oxoalumanyloxy-[oxo(oxoalumanyloxy)silyl]oxysilane;dihydrate |
| InChI | InChI=1S/2Al.O5Si2.2H2O.2O/c;;1-6(2)5-7(3)4;;;;/h;;;2*1H2;;/q2*+1;-2;;;; |
| InChI Key | NLYAJNPCOHFWQQ-UHFFFAOYSA-N |
| Canonical SMILES | O.O.O=[Al]O[Si](=O)O[Si](=O)O[Al]=O |
| Molecular Formula | H2Al2Si2O8 H2O |
| Wikipedia | kaolin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.156 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Complexity | 167.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A A P A w 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 C M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 98.0 |
| Monoisotopic Mass | 257.902 |
| Exact Mass | 257.902 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9554 |
| Human Intestinal Absorption | HIA+ | 0.7191 |
| Caco-2 Permeability | Caco2- | 0.7093 |
| P-glycoprotein Substrate | Non-substrate | 0.8268 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9425 |
| Non-inhibitor | 0.9536 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9464 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7255 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8654 |
| CYP450 2D6 Substrate | Non-substrate | 0.8536 |
| CYP450 3A4 Substrate | Non-substrate | 0.7487 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8927 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8806 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9239 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8755 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9644 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9712 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8108 |
| Non-inhibitor | 0.9671 | |
| AMES Toxicity | Non AMES toxic | 0.7353 |
| Carcinogens | Carcinogens | 0.6480 |
| Fish Toxicity | Low FHMT | 0.6710 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5886 |
| Honey Bee Toxicity | High HBT | 0.7405 |
| Biodegradation | Not ready biodegradable | 0.5570 |
| Acute Oral Toxicity | III | 0.5839 |
| Carcinogenicity (Three-class) | Non-required | 0.5274 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8420 | LogS |
| Caco-2 Permeability | -0.2048 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4367 | LD50, mol/kg |
| Fish Toxicity | 1.3803 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2640 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Miscellaneous mixed metal/non-metals |
| Subclass | Miscellaneous metallic oxoanionic compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Miscellaneous silicates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Silicate - Aluminate - Inorganic oxide - Inorganic metalloid salt |
| Description | This compound belongs to the class of inorganic compounds known as miscellaneous silicates. These are inorganic compounds in which the largest metallic oxoanion is silicate, to which either no atom or a non metal atom is bonded. |
From ClassyFire