2-(3-PHENYLPROPYL)PYRIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-(3-PHENYLPROPYL)PYRIDINE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 2110-18-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 459494 |
| IUPAC Name | 2-(3-phenylpropyl)pyridine |
| InChI | InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2 |
| InChI Key | JJJPNTQYUJPWGQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCCC2=CC=CC=N2 |
| Molecular Formula | C14H15N |
| Wikipedia | 2-(3-phenylpropyl)pyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 197.281 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 161.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 8 Q A A A A A A A A A A B w A A A H A A A A A A A D A j B H g Q 8 g J I I E A C g A z R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q g M A O 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 | 12.9 |
| Monoisotopic Mass | 197.12 |
| Exact Mass | 197.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9855 |
| Human Intestinal Absorption | HIA+ | 0.9780 |
| Caco-2 Permeability | Caco2+ | 0.8472 |
| P-glycoprotein Substrate | Non-substrate | 0.7496 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9246 |
| Non-inhibitor | 0.9837 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5114 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5908 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7987 |
| CYP450 2D6 Substrate | Non-substrate | 0.6664 |
| CYP450 3A4 Substrate | Non-substrate | 0.7471 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9497 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6542 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7039 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7258 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8931 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6270 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8618 |
| Non-inhibitor | 0.8481 | |
| AMES Toxicity | Non AMES toxic | 0.5319 |
| Carcinogens | Non-carcinogens | 0.9277 |
| Fish Toxicity | Low FHMT | 0.6448 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8773 |
| Honey Bee Toxicity | Low HBT | 0.6096 |
| Biodegradation | Not ready biodegradable | 0.7676 |
| Acute Oral Toxicity | III | 0.6837 |
| Carcinogenicity (Three-class) | Non-required | 0.6666 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2481 | LogS |
| Caco-2 Permeability | 1.7585 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4098 | LD50, mol/kg |
| Fish Toxicity | 1.7937 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5137 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
From ClassyFire