HEXAMETHYLENEDIAMINE
General Information
| Mainterm | HEXAMETHYLENEDIAMINE |
| CAS Reg.No.(or other ID) | 124-09-4 |
| Regnum |
175.105 175.300 177.1200 177.1500 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16402 |
| IUPAC Name | hexane-1,6-diamine |
| InChI | InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 |
| InChI Key | NAQMVNRVTILPCV-UHFFFAOYSA-N |
| Canonical SMILES | C(CCCN)CCN |
| Molecular Formula | C6H16N2 |
| Wikipedia | hexamethylenediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.208 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 31.5 |
| CACTVS Substructure Key Fingerprint | A A A D c e B j A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 A D 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 | 52.0 |
| Monoisotopic Mass | 116.131 |
| Exact Mass | 116.131 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.8222 |
| Human Intestinal Absorption | HIA+ | 0.9051 |
| Caco-2 Permeability | Caco2+ | 0.8343 |
| P-glycoprotein Substrate | Non-substrate | 0.5814 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9590 |
| Non-inhibitor | 0.7959 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6136 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8712 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9032 |
| CYP450 2D6 Substrate | Substrate | 0.5095 |
| CYP450 3A4 Substrate | Non-substrate | 0.8504 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8484 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9517 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9080 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9510 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8999 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7989 |
| Non-inhibitor | 0.8290 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5746 |
| Fish Toxicity | Low FHMT | 0.6526 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5578 |
| Honey Bee Toxicity | Low HBT | 0.5686 |
| Biodegradation | Not ready biodegradable | 0.5764 |
| Acute Oral Toxicity | III | 0.8281 |
| Carcinogenicity (Three-class) | Non-required | 0.6280 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8743 | LogS |
| Caco-2 Permeability | 1.0294 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3268 | LD50, mol/kg |
| Fish Toxicity | 2.3872 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0450 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
From ClassyFire