niobium carbide
General Information
| Mainterm | niobium carbide |
| CAS Reg.No.(or other ID) | 12069-94-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159431 |
| IUPAC Name | methane;niobium |
| InChI | InChI=1S/CH4.Nb/h1H4; |
| InChI Key | CLOIETWQBJYMFR-UHFFFAOYSA-N |
| Canonical SMILES | C.[Nb] |
| Molecular Formula | CH4Nb |
| Wikipedia | niobium carbide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.949 |
| 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 Y A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E A A A A A A A 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 108.938 |
| Exact Mass | 108.938 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.7086 |
| P-glycoprotein Substrate | Non-substrate | 0.8415 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9727 |
| Non-inhibitor | 0.9836 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9154 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6296 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7952 |
| CYP450 2D6 Substrate | Non-substrate | 0.8412 |
| CYP450 3A4 Substrate | Non-substrate | 0.7909 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9675 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9845 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9482 |
| Non-inhibitor | 0.9717 | |
| AMES Toxicity | Non AMES toxic | 0.9601 |
| Carcinogens | Carcinogens | 0.6890 |
| Fish Toxicity | Low FHMT | 0.6099 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6878 |
| Honey Bee Toxicity | High HBT | 0.8157 |
| Biodegradation | Ready biodegradable | 0.6368 |
| Acute Oral Toxicity | III | 0.7121 |
| Carcinogenicity (Three-class) | Non-required | 0.5026 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0766 | LogS |
| Caco-2 Permeability | 1.5029 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6902 | LD50, mol/kg |
| Fish Toxicity | 2.1601 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2296 | pIGC50, ug/L |
From admetSAR