OCTADECANOIC ACID 2-((2-HYDROXYETHYL) OCTADECYLAMINO)ETHYL ESTER
General Information
| Mainterm | OCTADECANOIC ACID 2-((2-HYDROXYETHYL) OCTADECYLAMINO)ETHYL ESTER |
| CAS Reg.No.(or other ID) | 52497-24-2 |
| Regnum |
178.3130 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 104214 |
| IUPAC Name | 2-[2-hydroxyethyl(octadecyl)amino]ethyl octadecanoate |
| InChI | InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(36-38-42)37-39-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-39H2,1-2H3 |
| InChI Key | KHYNLKWLPONHOE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC |
| Molecular Formula | C40H81NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 624.092 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 39 |
| Complexity | 541.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B + 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 A A A A A A A A A A A A A A A A A H g A A C A A A C A D h g A Y C C A M A B g A I A A C Q C A A A A A A A A A A A A A E I A A A C E B I A g A A H A A A E A A C Q A A G Y y K C 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 | 49.8 |
| Monoisotopic Mass | 623.622 |
| Exact Mass | 623.622 |
| XLogP3 | None |
| XLogP3-AA | 16.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| 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+ | 0.8546 |
| Human Intestinal Absorption | HIA+ | 0.9555 |
| Caco-2 Permeability | Caco2+ | 0.6479 |
| P-glycoprotein Substrate | Substrate | 0.6067 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7953 |
| Non-inhibitor | 0.9063 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7845 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5920 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8152 |
| CYP450 2D6 Substrate | Non-substrate | 0.7813 |
| CYP450 3A4 Substrate | Non-substrate | 0.6648 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7150 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9187 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7115 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8370 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9253 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8354 |
| Non-inhibitor | 0.6676 | |
| AMES Toxicity | Non AMES toxic | 0.9255 |
| Carcinogens | Non-carcinogens | 0.5957 |
| Fish Toxicity | High FHMT | 0.6203 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6976 |
| Honey Bee Toxicity | Low HBT | 0.5895 |
| Biodegradation | Ready biodegradable | 0.6099 |
| Acute Oral Toxicity | III | 0.7910 |
| Carcinogenicity (Three-class) | Non-required | 0.7074 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2091 | LogS |
| Caco-2 Permeability | 0.8894 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0345 | LD50, mol/kg |
| Fish Toxicity | 2.5141 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2977 | pIGC50, ug/L |
From admetSAR