TALL OIL FATTY ACIDS, BUTYL ESTER
General Information
| Mainterm | TALL OIL FATTY ACIDS, BUTYL ESTER |
| CAS Reg.No.(or other ID) | 67762-63-4 |
| Regnum |
177.2800 176.180 177.2600 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 90474672 |
| IUPAC Name | tributoxythallane |
| InChI | InChI=1S/3C4H9O.Tl/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3 |
| InChI Key | IEEVWHJPZUASPC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCO[Tl](OCCCC)OCCCC |
| Molecular Formula | C12H27O3Tl |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 423.725 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 12 |
| Complexity | 110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A 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 A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 27.7 |
| Monoisotopic Mass | 424.17 |
| Exact Mass | 424.17 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9485 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.5402 |
| P-glycoprotein Substrate | Non-substrate | 0.7455 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7526 |
| Non-inhibitor | 0.9281 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8902 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5390 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8600 |
| CYP450 2D6 Substrate | Non-substrate | 0.8220 |
| CYP450 3A4 Substrate | Non-substrate | 0.5885 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8047 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8490 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8323 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8714 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5168 |
| Non-inhibitor | 0.9012 | |
| AMES Toxicity | Non AMES toxic | 0.8222 |
| Carcinogens | Carcinogens | 0.7402 |
| Fish Toxicity | High FHMT | 0.7563 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9764 |
| Honey Bee Toxicity | High HBT | 0.8071 |
| Biodegradation | Not ready biodegradable | 0.7024 |
| Acute Oral Toxicity | III | 0.7419 |
| Carcinogenicity (Three-class) | Non-required | 0.4635 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6052 | LogS |
| Caco-2 Permeability | 0.8918 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9417 | LD50, mol/kg |
| Fish Toxicity | 1.3271 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1355 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic salts |
| Class | Organic metal salts |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic metal salts |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic metal salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic metal salts. These are organic salt compounds containing a metal atom in its ionic form. |
From ClassyFire