OCTADECYLAMINE
General Information
| Mainterm | OCTADECYLAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 124-30-1 |
| Regnum |
173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15793 |
| IUPAC Name | octadecan-1-amine |
| InChI | InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 |
| InChI Key | REYJJPSVUYRZGE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCN |
| Molecular Formula | C18H39N |
| Wikipedia | stearamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 269.517 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 16 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 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 C 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 g 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 = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 269.308 |
| Exact Mass | 269.308 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9592 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7543 |
| P-glycoprotein Substrate | Non-substrate | 0.5324 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8772 |
| Non-inhibitor | 0.8266 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6774 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9614 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8668 |
| CYP450 2D6 Substrate | Substrate | 0.6144 |
| CYP450 3A4 Substrate | Non-substrate | 0.7570 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5959 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9267 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6964 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8809 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9234 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8505 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8330 |
| Non-inhibitor | 0.6592 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5244 |
| Fish Toxicity | High FHMT | 0.7424 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9911 |
| Honey Bee Toxicity | Low HBT | 0.5171 |
| Biodegradation | Ready biodegradable | 0.7563 |
| Acute Oral Toxicity | III | 0.8370 |
| Carcinogenicity (Three-class) | Non-required | 0.7297 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9127 | LogS |
| Caco-2 Permeability | 1.0734 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2901 | LD50, mol/kg |
| Fish Toxicity | 0.4537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4749 | 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