DIISODECYL ADIPATE
General Information
| Mainterm | DIISODECYL ADIPATE |
| CAS Reg.No.(or other ID) | 27178-16-1 |
| Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 33733 |
| IUPAC Name | bis(8-methylnonyl) hexanedioate |
| InChI | InChI=1S/C26H50O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3 |
| InChI Key | YKGYQYOQRGPFTO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C |
| Molecular Formula | C26H50O4 |
| Wikipedia | diisodecyl adipate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 426.682 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 23 |
| Complexity | 366.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 G g A A A A A A D Q C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I y O A 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 426.371 |
| Exact Mass | 426.371 |
| XLogP3 | None |
| XLogP3-AA | 9.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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+ | 0.9400 |
| Human Intestinal Absorption | HIA+ | 0.9011 |
| Caco-2 Permeability | Caco2+ | 0.6104 |
| P-glycoprotein Substrate | Non-substrate | 0.6168 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8255 |
| Non-inhibitor | 0.7181 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8751 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8306 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8576 |
| CYP450 2D6 Substrate | Non-substrate | 0.8914 |
| CYP450 3A4 Substrate | Non-substrate | 0.5554 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9184 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9246 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9294 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9476 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9333 |
| Non-inhibitor | 0.9003 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5093 |
| Fish Toxicity | High FHMT | 0.9761 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9956 |
| Honey Bee Toxicity | High HBT | 0.7184 |
| Biodegradation | Ready biodegradable | 0.7503 |
| Acute Oral Toxicity | IV | 0.6765 |
| Carcinogenicity (Three-class) | Non-required | 0.6552 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1037 | LogS |
| Caco-2 Permeability | 0.7445 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3500 | LD50, mol/kg |
| Fish Toxicity | 0.3726 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2922 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire