DIPENTAERYTHRITOL PENTASTEARATE
General Information
| Mainterm | DIPENTAERYTHRITOL PENTASTEARATE |
| CAS Reg.No.(or other ID) | 20190-00-5 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 167881 |
| IUPAC Name | [2-(hydroxymethyl)-3-octadecanoyloxy-2-[[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propoxy]methyl]propyl] octadecanoate |
| InChI | InChI=1S/C100H192O12/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-94(102)108-89-99(86-101,90-109-95(103)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-107-88-100(91-110-96(104)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3,92-111-97(105)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)93-112-98(106)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h101H,6-93H2,1-5H3 |
| InChI Key | RBZMSAAQBUBBDH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
| Molecular Formula | C100H192O12 |
| Wikipedia | dipentaerythrityl pentastearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1586.624 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 100 |
| Complexity | 1790.0 |
| 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 C A A A D g C g g A I C C A A A B g 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 E B I A A A A C Q 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 | 161.0 |
| Monoisotopic Mass | 1585.441 |
| Exact Mass | 1586.445 |
| XLogP3 | None |
| XLogP3-AA | 41.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 112 |
| 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+ | 0.9729 |
| Human Intestinal Absorption | HIA+ | 0.9534 |
| Caco-2 Permeability | Caco2+ | 0.5339 |
| P-glycoprotein Substrate | Substrate | 0.5653 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7431 |
| Non-inhibitor | 0.7110 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9046 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7184 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8758 |
| CYP450 2D6 Substrate | Non-substrate | 0.8848 |
| CYP450 3A4 Substrate | Non-substrate | 0.6100 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8698 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8621 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9243 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8730 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7601 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9735 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9444 |
| Non-inhibitor | 0.8031 | |
| AMES Toxicity | Non AMES toxic | 0.8548 |
| Carcinogens | Non-carcinogens | 0.5931 |
| Fish Toxicity | High FHMT | 0.8222 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9952 |
| Honey Bee Toxicity | High HBT | 0.6991 |
| Biodegradation | Ready biodegradable | 0.5481 |
| Acute Oral Toxicity | III | 0.7131 |
| Carcinogenicity (Three-class) | Non-required | 0.6241 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2589 | LogS |
| Caco-2 Permeability | 0.7635 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8029 | LD50, mol/kg |
| Fish Toxicity | 1.7174 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7804 | pIGC50, ug/L |
From admetSAR