CYCLOHEXYLAMINE
General Information
| Mainterm | CYCLOHEXYLAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 108-91-8 |
| Regnum |
173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7965 |
| IUPAC Name | cyclohexanamine |
| InChI | InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 |
| InChI Key | PAFZNILMFXTMIY-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)N |
| Molecular Formula | C6H11NH2 |
| Wikipedia | cyclohexylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 99.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 46.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 w A A A A A A A A A A A A A A A A H A A Q A A A A C C j B A A Q 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 I A A A A A A A A I A g A A A A A A A E A A 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 | 26.0 |
| Monoisotopic Mass | 99.105 |
| Exact Mass | 99.105 |
| 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+ | 0.9629 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2+ | 0.6704 |
| P-glycoprotein Substrate | Non-substrate | 0.8010 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9775 |
| Non-inhibitor | 0.9767 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7247 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8975 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8579 |
| CYP450 2D6 Substrate | Non-substrate | 0.6265 |
| CYP450 3A4 Substrate | Non-substrate | 0.7784 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5770 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9171 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8814 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9864 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8866 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9047 |
| Non-inhibitor | 0.9289 | |
| AMES Toxicity | Non AMES toxic | 0.9381 |
| Carcinogens | Non-carcinogens | 0.8429 |
| Fish Toxicity | High FHMT | 0.5695 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6481 |
| Honey Bee Toxicity | Low HBT | 0.5642 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | I | 0.7818 |
| Carcinogenicity (Three-class) | Non-required | 0.7213 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1319 | LogS |
| Caco-2 Permeability | 1.4210 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8847 | LD50, mol/kg |
| Fish Toxicity | 2.0911 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3039 | 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 - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - 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