(OCTADECYLIMINO)DIETHYLENE DISTEARATE
General Information
| Mainterm | (OCTADECYLIMINO)DIETHYLENE DISTEARATE |
| CAS Reg.No.(or other ID) | 94945-28-5 |
| Regnum |
178.3130 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54459451 |
| IUPAC Name | 2-[2-octadecanoyloxyethyl(octadecyl)amino]ethyl octadecanoate |
| InChI | InChI=1S/C58H115NO4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(53-55-62-57(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-56-63-58(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-56H2,1-3H3 |
| InChI Key | XAOVLTFSYJGGBC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC |
| Molecular Formula | C58H115NO4 |
| Wikipedia | (octadecylimino)di-2,1-ethanediyl esteroctadecanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 890.561 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 57 |
| Complexity | 827.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B + O 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 A A A A C A D h g A Y C C A M A B A 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 A 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 | 55.8 |
| Monoisotopic Mass | 889.883 |
| Exact Mass | 889.883 |
| XLogP3 | None |
| XLogP3-AA | 25.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 63 |
| 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+ | 0.8689 |
| Human Intestinal Absorption | HIA+ | 0.9122 |
| Caco-2 Permeability | Caco2+ | 0.6088 |
| P-glycoprotein Substrate | Substrate | 0.5353 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5969 |
| Non-inhibitor | 0.8776 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7924 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8374 |
| CYP450 3A4 Substrate | Non-substrate | 0.5673 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7626 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6579 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7259 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8936 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7495 |
| Non-inhibitor | 0.7611 | |
| AMES Toxicity | Non AMES toxic | 0.8057 |
| Carcinogens | Carcinogens | 0.5102 |
| Fish Toxicity | High FHMT | 0.8507 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8191 |
| Honey Bee Toxicity | Low HBT | 0.5616 |
| Biodegradation | Ready biodegradable | 0.6115 |
| Acute Oral Toxicity | III | 0.6254 |
| Carcinogenicity (Three-class) | Non-required | 0.6337 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1772 | LogS |
| Caco-2 Permeability | 0.6896 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2044 | LD50, mol/kg |
| Fish Toxicity | 1.5510 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0918 | pIGC50, ug/L |
From admetSAR