ZIRCONIUM OXIDE
General Information
| Mainterm | ZIRCONIUM OXIDE |
| CAS Reg.No.(or other ID) | 1314-23-4 |
| Regnum |
176.170 177.2910 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62395 |
| IUPAC Name | dioxozirconium |
| InChI | InChI=1S/2O.Zr |
| InChI Key | MCMNRKCIXSYSNV-UHFFFAOYSA-N |
| Canonical SMILES | O=[Zr]=O |
| Molecular Formula | ZrO2 |
| Wikipedia | zirconium dioxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 123.222 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 18.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 34.1 |
| Monoisotopic Mass | 121.895 |
| Exact Mass | 121.895 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9822 |
| Human Intestinal Absorption | HIA+ | 0.9700 |
| Caco-2 Permeability | Caco2+ | 0.5575 |
| P-glycoprotein Substrate | Non-substrate | 0.8987 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9576 |
| Non-inhibitor | 0.9944 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9398 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5621 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8435 |
| CYP450 2D6 Substrate | Non-substrate | 0.8840 |
| CYP450 3A4 Substrate | Non-substrate | 0.7890 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8687 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8981 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9323 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9910 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9609 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8649 |
| Non-inhibitor | 0.9777 | |
| AMES Toxicity | Non AMES toxic | 0.5081 |
| Carcinogens | Carcinogens | 0.6822 |
| Fish Toxicity | Low FHMT | 0.8820 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5757 |
| Honey Bee Toxicity | High HBT | 0.7569 |
| Biodegradation | Ready biodegradable | 0.8553 |
| Acute Oral Toxicity | II | 0.6631 |
| Carcinogenicity (Three-class) | Non-required | 0.5346 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2690 | LogS |
| Caco-2 Permeability | 1.1092 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4357 | LD50, mol/kg |
| Fish Toxicity | 1.5244 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5924 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Transition metal organides |
| Subclass | Transition metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Transition metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Transition metal oxide - Inorganic oxide - Inorganic salt |
| Description | This compound belongs to the class of inorganic compounds known as transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. |
From ClassyFire