TRIS(TRIETHYLENE GLYCOL) PHOSPHATE
General Information
| Mainterm | TRIS(TRIETHYLENE GLYCOL) PHOSPHATE |
| CAS Reg.No.(or other ID) | 66160-92-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 249952 |
| IUPAC Name | tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] phosphate |
| InChI | InChI=1S/C18H39O13P/c19-1-4-23-7-10-26-13-16-29-32(22,30-17-14-27-11-8-24-5-2-20)31-18-15-28-12-9-25-6-3-21/h19-21H,1-18H2 |
| InChI Key | BONLISHREBVIRW-UHFFFAOYSA-N |
| Canonical SMILES | C(COCCOCCOP(=O)(OCCOCCOCCO)OCCOCCOCCO)O |
| Molecular Formula | C18H39O13P |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 494.471 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 27 |
| Complexity | 359.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P 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 C C A A A A C g g A I A A A A A B x 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 B E A A A A A A C A A A A A A A D 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 = = |
| Topological Polar Surface Area | 161.0 |
| Monoisotopic Mass | 494.213 |
| Exact Mass | 494.213 |
| XLogP3 | None |
| XLogP3-AA | -3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| 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+ | 0.8325 |
| Human Intestinal Absorption | HIA+ | 0.5719 |
| Caco-2 Permeability | Caco2- | 0.6282 |
| P-glycoprotein Substrate | Non-substrate | 0.6024 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7854 |
| Non-inhibitor | 0.7533 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8993 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8461 |
| CYP450 2D6 Substrate | Non-substrate | 0.8360 |
| CYP450 3A4 Substrate | Non-substrate | 0.6477 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9260 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8910 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9404 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8701 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9430 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9715 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6659 |
| Non-inhibitor | 0.7945 | |
| AMES Toxicity | Non AMES toxic | 0.8516 |
| Carcinogens | Non-carcinogens | 0.6391 |
| Fish Toxicity | Low FHMT | 0.7062 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5293 |
| Honey Bee Toxicity | High HBT | 0.7470 |
| Biodegradation | Not ready biodegradable | 0.6707 |
| Acute Oral Toxicity | III | 0.6531 |
| Carcinogenicity (Three-class) | Non-required | 0.5979 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0442 | LogS |
| Caco-2 Permeability | -0.1591 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7391 | LD50, mol/kg |
| Fish Toxicity | 3.4730 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4134 | pIGC50, ug/L |
From admetSAR