TALL OIL FATTY ACIDS, ISOOCTYL ESTER
General Information
| Mainterm | TALL OIL FATTY ACIDS, ISOOCTYL ESTER |
| CAS Reg.No.(or other ID) | 68333-78-8 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 131701082 |
| IUPAC Name | tris(6-methylheptoxy)thallane |
| InChI | InChI=1S/3C8H17O.Tl/c3*1-8(2)6-4-3-5-7-9;/h3*8H,3-7H2,1-2H3;/q3*-1;+3 |
| InChI Key | BWRTUFTXSMWLSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCCCO[Tl](OCCCCCC(C)C)OCCCCCC(C)C |
| Molecular Formula | C24H51O3Tl |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 592.049 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 21 |
| Complexity | 261.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M A A A A A A A A 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 A A A A A A A A A A G g A A A A A A D Q C g g A I 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 A A A I A A A A A A A A E A A A A A A G A w G A M 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 | 27.7 |
| Monoisotopic Mass | 592.358 |
| Exact Mass | 592.358 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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+ | 0.9439 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.5232 |
| P-glycoprotein Substrate | Non-substrate | 0.6950 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7525 |
| Non-inhibitor | 0.9101 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6074 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8498 |
| CYP450 2D6 Substrate | Non-substrate | 0.8218 |
| CYP450 3A4 Substrate | Non-substrate | 0.5313 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8494 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8693 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9252 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8518 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9390 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9176 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5000 |
| Non-inhibitor | 0.8385 | |
| AMES Toxicity | Non AMES toxic | 0.8257 |
| Carcinogens | Carcinogens | 0.6971 |
| Fish Toxicity | High FHMT | 0.9045 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9865 |
| Honey Bee Toxicity | High HBT | 0.7788 |
| Biodegradation | Not ready biodegradable | 0.8323 |
| Acute Oral Toxicity | III | 0.4820 |
| Carcinogenicity (Three-class) | Non-required | 0.5611 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5463 | LogS |
| Caco-2 Permeability | 0.7936 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7784 | LD50, mol/kg |
| Fish Toxicity | 1.0511 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5794 | pIGC50, ug/L |
From admetSAR