Trilauryl phosphite
General Information
| Mainterm | Trilauryl phosphite |
| CAS Reg.No.(or other ID) | 3076-63-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76495 |
| IUPAC Name | tridodecyl phosphite |
| InChI | InChI=1S/C36H75O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 |
| InChI Key | IVIIAEVMQHEPAY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCOP(OCCCCCCCCCCCC)OCCCCCCCCCCCC |
| Molecular Formula | C36H75O3P |
| Wikipedia | trilauryl phosphite |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 586.967 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 36 |
| Complexity | 373.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 M 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 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 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 | 27.7 |
| Monoisotopic Mass | 586.545 |
| Exact Mass | 586.545 |
| XLogP3 | None |
| XLogP3-AA | 16.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| 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+ | 0.9590 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.5481 |
| P-glycoprotein Substrate | Non-substrate | 0.6968 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7033 |
| Non-inhibitor | 0.9176 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8947 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5690 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8683 |
| CYP450 2D6 Substrate | Non-substrate | 0.8326 |
| CYP450 3A4 Substrate | Non-substrate | 0.5787 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8402 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9154 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8593 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9080 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5776 |
| Non-inhibitor | 0.8016 | |
| AMES Toxicity | Non AMES toxic | 0.9136 |
| Carcinogens | Carcinogens | 0.7265 |
| Fish Toxicity | High FHMT | 0.8008 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9817 |
| Honey Bee Toxicity | High HBT | 0.8391 |
| Biodegradation | Not ready biodegradable | 0.6046 |
| Acute Oral Toxicity | IV | 0.6354 |
| Carcinogenicity (Three-class) | Non-required | 0.5779 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0689 | LogS |
| Caco-2 Permeability | 0.6700 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5748 | LD50, mol/kg |
| Fish Toxicity | 1.0650 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5453 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organophosphorus compounds |
| Class | Trialkylphosphites |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trialkylphosphites |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Trialkylphosphite - Organic phosphite - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylphosphites. These are organic compounds containing a phosphorous acid, which is tri-esterified with alkyl groups. |
From ClassyFire