TRIPHENYL PHOSPHITE
General Information
| Mainterm | TRIPHENYL PHOSPHITE |
| CAS Reg.No.(or other ID) | 101-02-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7540 |
| IUPAC Name | triphenyl phosphite |
| InChI | InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H |
| InChI Key | HVLLSGMXQDNUAL-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3 |
| Molecular Formula | C18H15O3P |
| Wikipedia | triphenyl phosphite |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 310.289 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 247.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 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 w Y M A A A A A A A A A B U A A A G g A A A C A A C A S A k A A w B o A A A R C A A C B C A A A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A Q 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 | 310.076 |
| Exact Mass | 310.076 |
| XLogP3 | None |
| XLogP3-AA | 5.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9581 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6569 |
| P-glycoprotein Substrate | Non-substrate | 0.8028 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6379 |
| Non-inhibitor | 0.9724 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8403 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8673 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7911 |
| CYP450 2D6 Substrate | Non-substrate | 0.8386 |
| CYP450 3A4 Substrate | Non-substrate | 0.6062 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6302 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6655 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9336 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6049 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5418 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5232 |
| Non-inhibitor | 0.8915 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6575 |
| Fish Toxicity | High FHMT | 0.9006 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9651 |
| Honey Bee Toxicity | High HBT | 0.9053 |
| Biodegradation | Ready biodegradable | 0.5565 |
| Acute Oral Toxicity | II | 0.7621 |
| Carcinogenicity (Three-class) | Warning | 0.5878 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8912 | LogS |
| Caco-2 Permeability | 0.8800 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6261 | LD50, mol/kg |
| Fish Toxicity | 0.4989 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8836 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxy compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxy compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Organic phosphite - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
From ClassyFire