TERT-DODECYL THIOETHER OF POLYETHYLENE GLYCOL
General Information
| Mainterm | TERT-DODECYL THIOETHER OF POLYETHYLENE GLYCOL |
| CAS Reg.No.(or other ID) | 9004-83-5 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 197115 |
| IUPAC Name | 2-[2-(9,9-dimethyldecylsulfanyl)ethoxy]ethanol |
| InChI | InChI=1S/C16H34O2S/c1-16(2,3)10-8-6-4-5-7-9-14-19-15-13-18-12-11-17/h17H,4-15H2,1-3H3 |
| InChI Key | RPMGCDFPDJACFM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C)CCCCCCCCSCCOCCO |
| Molecular Formula | C16H34O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.506 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 14 |
| Complexity | 178.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M A B 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 Q A C A A A D g C k w A K C A A A A B g g A A A A A A A A A A A A A A B A A A A A A A A A B E A I g A A A C A A A A A A A j A A E A g M A N 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 | 54.8 |
| Monoisotopic Mass | 290.228 |
| Exact Mass | 290.228 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9802 |
| Human Intestinal Absorption | HIA+ | 0.9859 |
| Caco-2 Permeability | Caco2+ | 0.6110 |
| P-glycoprotein Substrate | Substrate | 0.5587 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6557 |
| Non-inhibitor | 0.6231 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8758 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5920 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8033 |
| CYP450 2D6 Substrate | Non-substrate | 0.8054 |
| CYP450 3A4 Substrate | Non-substrate | 0.5288 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8808 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8517 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9112 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9626 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9473 |
| Non-inhibitor | 0.6371 | |
| AMES Toxicity | Non AMES toxic | 0.8223 |
| Carcinogens | Carcinogens | 0.5113 |
| Fish Toxicity | High FHMT | 0.7021 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9021 |
| Honey Bee Toxicity | High HBT | 0.7479 |
| Biodegradation | Not ready biodegradable | 0.9843 |
| Acute Oral Toxicity | III | 0.5931 |
| Carcinogenicity (Three-class) | Non-required | 0.7327 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8831 | LogS |
| Caco-2 Permeability | 1.2403 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9627 | LD50, mol/kg |
| Fish Toxicity | 2.8006 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3451 | pIGC50, ug/L |
From admetSAR