TRISTEARYL PHOSPHATE
General Information
| Mainterm | TRISTEARYL PHOSPHATE |
| CAS Reg.No.(or other ID) | 4889-45-6 |
| Regnum |
176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 74962 |
| IUPAC Name | trioctadecyl phosphate |
| InChI | InChI=1S/C54H111O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3 |
| InChI Key | FDGZUBKNYGBWHI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC |
| Molecular Formula | C54H111O4P |
| Wikipedia | tristearyl phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 855.452 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 54 |
| Complexity | 691.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 O A I 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 C A A C A C g g A I C A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A A A A A A I A A A A A A A A E A A A A A A G A w K 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 | 44.8 |
| Monoisotopic Mass | 854.822 |
| Exact Mass | 854.822 |
| XLogP3 | None |
| XLogP3-AA | 26.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 59 |
| 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+ | 0.9582 |
| Human Intestinal Absorption | HIA+ | 0.9550 |
| Caco-2 Permeability | Caco2+ | 0.5180 |
| P-glycoprotein Substrate | Non-substrate | 0.6593 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7267 |
| Non-inhibitor | 0.8971 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9080 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8688 |
| CYP450 2D6 Substrate | Non-substrate | 0.8451 |
| CYP450 3A4 Substrate | Non-substrate | 0.5250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8845 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8846 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8722 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8701 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8891 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6508 |
| Non-inhibitor | 0.7888 | |
| AMES Toxicity | Non AMES toxic | 0.9635 |
| Carcinogens | Carcinogens | 0.6854 |
| Fish Toxicity | High FHMT | 0.8132 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9899 |
| Honey Bee Toxicity | High HBT | 0.8533 |
| Biodegradation | Not ready biodegradable | 0.7809 |
| Acute Oral Toxicity | IV | 0.6404 |
| Carcinogenicity (Three-class) | Non-required | 0.6408 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0426 | LogS |
| Caco-2 Permeability | 0.4115 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3477 | LD50, mol/kg |
| Fish Toxicity | 0.9301 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7023 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphoric acids and derivatives |
| Subclass | Phosphate esters |
| Intermediate Tree Nodes | Alkyl phosphates |
| Direct Parent | Trialkyl phosphates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. |
From ClassyFire