PENTAERYTHRITOL TETRASTEARATE
General Information
| Mainterm | PENTAERYTHRITOL TETRASTEARATE |
| CAS Reg.No.(or other ID) | 115-83-3 |
| Regnum |
175.105 176.170 177.1200 177.1580 177.1585 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61037 |
| IUPAC Name | [3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate |
| InChI | InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3 |
| InChI Key | OCKWAZCWKSMKNC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
| Molecular Formula | C77H148O8 |
| Wikipedia | pentaerythrityl tetrastearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1202.023 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 76 |
| Complexity | 1180.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 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 A A A A A A A A A A A A A G g A A A A A A D g 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 F A A A A A A G I y K C 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 | 105.0 |
| Monoisotopic Mass | 1201.117 |
| Exact Mass | 1201.117 |
| XLogP3 | None |
| XLogP3-AA | 33.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 85 |
| 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9385 |
| Caco-2 Permeability | Caco2+ | 0.5870 |
| P-glycoprotein Substrate | Non-substrate | 0.5378 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7528 |
| Non-inhibitor | 0.6771 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8933 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7716 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8891 |
| CYP450 2D6 Substrate | Non-substrate | 0.9052 |
| CYP450 3A4 Substrate | Non-substrate | 0.5695 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8621 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8683 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9223 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8477 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8935 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9597 |
| Non-inhibitor | 0.8655 | |
| AMES Toxicity | Non AMES toxic | 0.9174 |
| Carcinogens | Carcinogens | 0.5422 |
| Fish Toxicity | High FHMT | 0.9383 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.7462 |
| Biodegradation | Not ready biodegradable | 0.7025 |
| Acute Oral Toxicity | IV | 0.7167 |
| Carcinogenicity (Three-class) | Non-required | 0.5519 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1395 | LogS |
| Caco-2 Permeability | 0.7898 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2928 | LD50, mol/kg |
| Fish Toxicity | 0.5210 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1043 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tetracarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - 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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
From ClassyFire