TRIBUTYRIN
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BUTYRIN, GLYCERYL TRIBUTYRATE |
| Chemical Names: | 1,2,3-TRI(BUTYRYLOXY)PROPANE |
| CAS number: | 1960-01-5 |
| COE number: | 747 |
| JECFA number: | 922 |
| FEMA number: | 2223 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/112 |
| Tox Monograph: | FAS 48-JECFA 57/333 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/46 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 447889 |
| IUPAC Name | 3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide |
| InChI | InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1 |
| InChI Key | RNNMXTSTLVYYQG-FQEVSTJZSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC(=C2)C(=N)N)C(=O)N3CCCCC3 |
| Molecular Formula | C22H28N4O3S |
| Wikipedia | 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 428.551 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 692.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 s A B A A A A A A A A A A A A A A A A A A A A A A A A 8 Y I A A A A A A A A A B Q A A A H g Q Q Q A A A D C j B 2 A Q z A Y N A A A K o A i N y M H D C A B C g A A A I i J m o B J g I Y L K A k R G U I A B g l g C I i A c Y i M C O E A A C A A A A A A A g A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 125.0 |
| Monoisotopic Mass | 428.188 |
| Exact Mass | 428.188 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.7163 |
| Human Intestinal Absorption | HIA+ | 0.9504 |
| Caco-2 Permeability | Caco2- | 0.7962 |
| P-glycoprotein Substrate | Substrate | 0.8309 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6560 |
| Non-inhibitor | 0.7525 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6250 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4657 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5358 |
| CYP450 2D6 Substrate | Non-substrate | 0.8174 |
| CYP450 3A4 Substrate | Non-substrate | 0.6574 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9252 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7169 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8754 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7479 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7419 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9036 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9091 |
| Non-inhibitor | 0.5813 | |
| AMES Toxicity | Non AMES toxic | 0.7117 |
| Carcinogens | Non-carcinogens | 0.8205 |
| Fish Toxicity | Low FHMT | 0.7511 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8337 |
| Honey Bee Toxicity | Low HBT | 0.7707 |
| Biodegradation | Not ready biodegradable | 0.9613 |
| Acute Oral Toxicity | III | 0.6366 |
| Carcinogenicity (Three-class) | Non-required | 0.5945 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4697 | LogS |
| Caco-2 Permeability | -0.6043 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3537 | LD50, mol/kg |
| Fish Toxicity | 1.7674 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4048 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid amide - P-toluenesulfonamide - Amphetamine or derivatives - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - N-acyl-piperidine - Toluene - Monocyclic benzene moiety - Piperidine - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Organosulfonic acid or derivatives - Tertiary carboxylic acid amide - Sulfonyl - Organic sulfonic acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid amidine - Amidine - Carboximidamide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
From ClassyFire