DICYCLOHEXYLAMINE NITRITE
General Information
| Mainterm | DICYCLOHEXYLAMINE NITRITE |
| CAS Reg.No.(or other ID) | 3129-91-7 |
| Regnum |
178.3300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 241753 |
| IUPAC Name | N-cyclohexylcyclohexanamine;nitrous acid |
| InChI | InChI=1S/C12H23N.HNO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1-3/h11-13H,1-10H2;(H,2,3) |
| InChI Key | ZFAKTZXUUNBLEB-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)NC2CCCCC2.N(=O)O |
| Molecular Formula | C12H24N2O2 |
| Wikipedia | dicyclohexylamine nitrite |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.336 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z 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 w Y A A A A A A A A A A A A A A A H A A U C A A A C C j B A A Q A A A L A Q A A B A A A A A Q A A A A A A A A A A A I A I A A A A A A I A g A A E A A A A E A C A A A E 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 = = |
| Topological Polar Surface Area | 61.7 |
| Monoisotopic Mass | 228.184 |
| Exact Mass | 228.184 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9299 |
| Human Intestinal Absorption | HIA+ | 0.9436 |
| Caco-2 Permeability | Caco2- | 0.5703 |
| P-glycoprotein Substrate | Non-substrate | 0.6716 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8748 |
| Non-inhibitor | 0.9025 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7589 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6003 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7948 |
| CYP450 2D6 Substrate | Non-substrate | 0.7973 |
| CYP450 3A4 Substrate | Non-substrate | 0.6838 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7464 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8888 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7706 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9389 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6210 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6508 |
| Non-inhibitor | 0.7295 | |
| AMES Toxicity | AMES toxic | 0.8450 |
| Carcinogens | Non-carcinogens | 0.6367 |
| Fish Toxicity | Low FHMT | 0.5782 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8610 |
| Honey Bee Toxicity | Low HBT | 0.6612 |
| Biodegradation | Not ready biodegradable | 0.7388 |
| Acute Oral Toxicity | III | 0.6522 |
| Carcinogenicity (Three-class) | Non-required | 0.3620 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7283 | LogS |
| Caco-2 Permeability | 0.9719 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0910 | LD50, mol/kg |
| Fish Toxicity | 1.8837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2865 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Cyclohexylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cyclohexylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexylamine - Organic nitrite - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Amine - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. |
From ClassyFire