BUTYL MALEATE
General Information
| Mainterm | BUTYL MALEATE |
| CAS Reg.No.(or other ID) | 105-76-0 |
| Regnum |
175.105 175.320 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5271569 |
| IUPAC Name | dibutyl (Z)-but-2-enedioate |
| InChI | InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7- |
| InChI Key | JBSLOWBPDRZSMB-FPLPWBNLSA-N |
| Canonical SMILES | CCCCOC(=O)C=CC(=O)OCCCC |
| Molecular Formula | C12H20O4 |
| Wikipedia | dibutyl maleate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.288 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 10 |
| Complexity | 209.0 |
| 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 C A C g g A I C C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A I A A C E A A E A A A A I Y 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 228.136 |
| Exact Mass | 228.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9580 |
| Human Intestinal Absorption | HIA+ | 0.9767 |
| Caco-2 Permeability | Caco2+ | 0.6627 |
| P-glycoprotein Substrate | Non-substrate | 0.6156 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8330 |
| Non-inhibitor | 0.9349 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9009 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8469 |
| CYP450 2D6 Substrate | Non-substrate | 0.8935 |
| CYP450 3A4 Substrate | Non-substrate | 0.6289 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7318 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8909 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9343 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8469 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9104 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8544 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9460 |
| Non-inhibitor | 0.9640 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9388 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9665 |
| Honey Bee Toxicity | High HBT | 0.7567 |
| Biodegradation | Ready biodegradable | 0.9061 |
| Acute Oral Toxicity | IV | 0.6437 |
| Carcinogenicity (Three-class) | Non-required | 0.6405 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0328 | LogS |
| Caco-2 Permeability | 0.8997 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6400 | LD50, mol/kg |
| Fish Toxicity | -0.0754 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5285 | 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 - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate 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