GLYCERYL TRI(12-ACETOXYSTEARATE)
General Information
| Mainterm | GLYCERYL TRI(12-ACETOXYSTEARATE) |
| CAS Reg.No.(or other ID) | 139-43-5 |
| Regnum |
178.3505 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6451270 |
| IUPAC Name | 2,3-bis(12-acetyloxyoctadecanoyloxy)propyl 12-acetyloxyoctadecanoate |
| InChI | InChI=1S/C63H116O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h57-60H,7-53H2,1-6H3 |
| InChI Key | FNOXLRARSOMOQK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)C)OC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)C)OC(=O)C |
| Molecular Formula | C63H116O12 |
| Wikipedia | glyceryl triacetyl 12-hydroxystearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1065.609 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 62 |
| Complexity | 1300.0 |
| 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 C B S 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 B A B I A A A A C A A A F A A A C 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 | 158.0 |
| Monoisotopic Mass | 1064.847 |
| Exact Mass | 1064.847 |
| XLogP3 | None |
| XLogP3-AA | 21.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 75 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9662 |
| Human Intestinal Absorption | HIA+ | 0.9591 |
| Caco-2 Permeability | Caco2+ | 0.5922 |
| P-glycoprotein Substrate | Non-substrate | 0.5892 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5857 |
| Inhibitor | 0.5921 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8750 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8050 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9012 |
| CYP450 2D6 Substrate | Non-substrate | 0.8758 |
| CYP450 3A4 Substrate | Non-substrate | 0.5669 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8498 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8761 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7979 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8577 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8661 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9448 |
| Non-inhibitor | 0.8148 | |
| AMES Toxicity | Non AMES toxic | 0.6888 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9043 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9939 |
| Honey Bee Toxicity | High HBT | 0.7213 |
| Biodegradation | Ready biodegradable | 0.8545 |
| Acute Oral Toxicity | IV | 0.6365 |
| Carcinogenicity (Three-class) | Non-required | 0.5230 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6659 | LogS |
| Caco-2 Permeability | 0.6346 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3139 | LD50, mol/kg |
| Fish Toxicity | 0.8506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8120 | pIGC50, ug/L |
From admetSAR