STEARYL ERUCAMIDE
General Information
| Mainterm | STEARYL ERUCAMIDE |
| CAS Reg.No.(or other ID) | 10094-45-8 |
| Regnum |
178.3860 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6436363 |
| IUPAC Name | (Z)-N-octadecyldocos-13-enamide |
| InChI | InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17- |
| InChI Key | FUSNPOOETKRESL-ZPHPHTNESA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=CCCCCCCCC |
| Molecular Formula | C40H79NO |
| Wikipedia | stearyl erucamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 590.078 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 36 |
| Complexity | 528.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B + 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 A A A A A A A A A A A H g A Q A A A A C A D B g A Q C A A L A A A C I A C F S E A A A A A A g A A A I C I E I A A g A A B I A g Q A E A A A A l g C I A A M Y i I 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 | 29.1 |
| Monoisotopic Mass | 589.616 |
| Exact Mass | 589.616 |
| XLogP3 | None |
| XLogP3-AA | 18.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9978 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7487 |
| P-glycoprotein Substrate | Non-substrate | 0.5533 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5835 |
| Non-inhibitor | 0.8557 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8165 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5085 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8223 |
| CYP450 2D6 Substrate | Non-substrate | 0.6600 |
| CYP450 3A4 Substrate | Non-substrate | 0.5499 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5998 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8531 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8700 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8898 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9084 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7750 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9502 |
| Non-inhibitor | 0.8324 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6645 |
| Fish Toxicity | High FHMT | 0.6340 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9926 |
| Honey Bee Toxicity | Low HBT | 0.6030 |
| Biodegradation | Not ready biodegradable | 0.5354 |
| Acute Oral Toxicity | III | 0.6737 |
| Carcinogenicity (Three-class) | Non-required | 0.7099 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8428 | LogS |
| Caco-2 Permeability | 1.2723 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9435 | LD50, mol/kg |
| Fish Toxicity | 0.9221 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4280 | pIGC50, ug/L |
From admetSAR