TRIDODECYL AMINE
General Information
| Mainterm | TRIDODECYL AMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 102-87-4 |
| Regnum |
173.280 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7624 |
| IUPAC Name | N,N-didodecyldodecan-1-amine |
| InChI | InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 |
| InChI Key | SWZDQOUHBYYPJD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC |
| Molecular Formula | C36H75N |
| Wikipedia | trilaurylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 522.003 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 33 |
| Complexity | 322.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B + 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 A A A A A C A D B A A Q C A A 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 I A A A A A A I A g A A E A A A A A A C 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 | 3.2 |
| Monoisotopic Mass | 521.59 |
| Exact Mass | 521.59 |
| XLogP3 | None |
| XLogP3-AA | 17.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| 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+ | 0.9615 |
| Human Intestinal Absorption | HIA+ | 0.9809 |
| Caco-2 Permeability | Caco2+ | 0.7702 |
| P-glycoprotein Substrate | Non-substrate | 0.5130 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8311 |
| Non-inhibitor | 0.8294 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5716 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8274 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8603 |
| CYP450 2D6 Substrate | Non-substrate | 0.5458 |
| CYP450 3A4 Substrate | Non-substrate | 0.6295 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5358 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9456 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8574 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9643 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9241 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5555 |
| Non-inhibitor | 0.6050 | |
| AMES Toxicity | Non AMES toxic | 0.9612 |
| Carcinogens | Carcinogens | 0.7353 |
| Fish Toxicity | High FHMT | 0.7536 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9156 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.7500 |
| Acute Oral Toxicity | III | 0.5228 |
| Carcinogenicity (Three-class) | Non-required | 0.5460 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8291 | LogS |
| Caco-2 Permeability | 1.2138 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6984 | LD50, mol/kg |
| Fish Toxicity | 1.3526 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2040 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines |
| Direct Parent | Trialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
From ClassyFire