Docosahexaenoic acid is 225, n-3
General Information
| Mainterm | Docosahexaenoic acid is 225, n-3 |
| CAS Reg.No.(or other ID) | 25167-62-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6442063 |
| IUPAC Name | (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid |
| InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3,(H,23,24)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+ |
| InChI Key | DVSZKTAMJJTWFG-SKCDLICFSA-N |
| Canonical SMILES | CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O |
| Molecular Formula | C22H32O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.496 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| Complexity | 462.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 G g A A C A A A C A C A g A A C C A A A A g C I A C D S C A A A A A A g A A A I C A A A A E g I B A I A A Q A A E A A A g A A I k Y M A 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 | 37.3 |
| Monoisotopic Mass | 328.24 |
| Exact Mass | 328.24 |
| XLogP3 | None |
| XLogP3-AA | 8.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 6 |
| 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+ | 0.9606 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.8277 |
| P-glycoprotein Substrate | Non-substrate | 0.6838 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9621 |
| Non-inhibitor | 0.7993 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9178 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7737 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7658 |
| CYP450 2D6 Substrate | Non-substrate | 0.9073 |
| CYP450 3A4 Substrate | Non-substrate | 0.7346 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6502 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9511 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9581 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9648 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9282 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8904 |
| Non-inhibitor | 0.9398 | |
| AMES Toxicity | Non AMES toxic | 0.9767 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9761 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9989 |
| Honey Bee Toxicity | High HBT | 0.7421 |
| Biodegradation | Ready biodegradable | 0.8349 |
| Acute Oral Toxicity | III | 0.8704 |
| Carcinogenicity (Three-class) | Non-required | 0.6843 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6198 | LogS |
| Caco-2 Permeability | 1.2731 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8190 | LD50, mol/kg |
| Fish Toxicity | 0.7741 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8241 | pIGC50, ug/L |
From admetSAR