OLEAMIDE
General Information
| Mainterm | OLEAMIDE |
| CAS Reg.No.(or other ID) | 301-02-0 |
| Regnum |
175.105 175.300 178.3910 179.45 181.28 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5283387 |
| IUPAC Name | (Z)-octadec-9-enamide |
| InChI | InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- |
| InChI Key | FATBGEAMYMYZAF-KTKRTIGZSA-N |
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)N |
| Molecular Formula | C18H35NO |
| Wikipedia | oleamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 281.484 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 15 |
| Complexity | 236.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 6 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 C B g A A C A A B A A A C I A C F S E A A A A A A g A A A I C A E A A A g A A B I A g Q A A A A A A k A A 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 | 43.1 |
| Monoisotopic Mass | 281.272 |
| Exact Mass | 281.272 |
| XLogP3 | None |
| XLogP3-AA | 6.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9972 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6255 |
| P-glycoprotein Substrate | Non-substrate | 0.6264 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7291 |
| Non-inhibitor | 0.9452 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8756 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4638 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8241 |
| CYP450 2D6 Substrate | Non-substrate | 0.7486 |
| CYP450 3A4 Substrate | Non-substrate | 0.6255 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9101 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7462 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9685 |
| Non-inhibitor | 0.8939 | |
| AMES Toxicity | Non AMES toxic | 0.9131 |
| Carcinogens | Non-carcinogens | 0.7076 |
| Fish Toxicity | High FHMT | 0.6884 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9785 |
| Honey Bee Toxicity | Low HBT | 0.6230 |
| Biodegradation | Not ready biodegradable | 0.6251 |
| Acute Oral Toxicity | III | 0.6537 |
| Carcinogenicity (Three-class) | Non-required | 0.6608 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1626 | LogS |
| Caco-2 Permeability | 0.9977 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0712 | LD50, mol/kg |
| Fish Toxicity | 1.0950 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2431 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty amides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. |
From ClassyFire