triphenyl phosphine
General Information
| Mainterm | triphenyl phosphine |
| CAS Reg.No.(or other ID) | 603-35-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11776 |
| IUPAC Name | triphenylphosphane |
| InChI | InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H |
| InChI Key | RIOQSEWOXXDEQQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3 |
| Molecular Formula | C18H15P |
| Wikipedia | triphenylphosphine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.292 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 202.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 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 w Y M A A A A A A A A A B U A A A G A g A A A A A C A C A E A A w A I A A A C C A A C B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 262.091 |
| Exact Mass | 262.091 |
| XLogP3 | None |
| XLogP3-AA | 4.6 |
| 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+ | 0.9766 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2+ | 0.8634 |
| P-glycoprotein Substrate | Non-substrate | 0.8110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9363 |
| Non-inhibitor | 0.9802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7932 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7695 |
| CYP450 2D6 Substrate | Non-substrate | 0.9002 |
| CYP450 3A4 Substrate | Non-substrate | 0.7761 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5947 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8146 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7680 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8862 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6125 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9328 |
| Non-inhibitor | 0.9241 | |
| AMES Toxicity | Non AMES toxic | 0.9642 |
| Carcinogens | Non-carcinogens | 0.5632 |
| Fish Toxicity | High FHMT | 0.9200 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9931 |
| Honey Bee Toxicity | High HBT | 0.7152 |
| Biodegradation | Not ready biodegradable | 0.7312 |
| Acute Oral Toxicity | III | 0.7963 |
| Carcinogenicity (Three-class) | Warning | 0.4755 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7793 | LogS |
| Caco-2 Permeability | 1.8508 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6053 | LD50, mol/kg |
| Fish Toxicity | 0.8764 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7452 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylphosphines and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylphosphines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Triphenylphosphine - Phenylphosphine - Phosphine - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group. |
From ClassyFire