PEPTONES
General Information
| Mainterm | PEPTONES |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 73049-73-7 |
| Regnum |
184.1553 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 42552953 |
| IUPAC Name | dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate |
| InChI | InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3 |
| InChI Key | AIUDWMLXCFRVDR-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(CC)CCC(C(=O)OC)C(=O)OC |
| Molecular Formula | C13H24O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.331 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 240.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w C A 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 Y I A A A A A A A F I A A A A A G I y H C P 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 | 244.167 |
| Exact Mass | 244.167 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9865 |
| Human Intestinal Absorption | HIA+ | 0.9239 |
| Caco-2 Permeability | Caco2+ | 0.6100 |
| P-glycoprotein Substrate | Non-substrate | 0.5562 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7916 |
| Inhibitor | 0.6195 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9324 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7266 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8634 |
| CYP450 2D6 Substrate | Non-substrate | 0.8990 |
| CYP450 3A4 Substrate | Non-substrate | 0.5802 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8429 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8376 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9443 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8939 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9368 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9145 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9787 |
| Non-inhibitor | 0.9333 | |
| AMES Toxicity | Non AMES toxic | 0.9223 |
| Carcinogens | Carcinogens | 0.5211 |
| Fish Toxicity | High FHMT | 0.9171 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8648 |
| Honey Bee Toxicity | High HBT | 0.7831 |
| Biodegradation | Not ready biodegradable | 0.6278 |
| Acute Oral Toxicity | III | 0.8459 |
| Carcinogenicity (Three-class) | Non-required | 0.6315 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4179 | LogS |
| Caco-2 Permeability | 0.9363 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6459 | LD50, mol/kg |
| Fish Toxicity | 0.8135 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4973 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Methyl ester - 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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire