3-(2-METHYLPROPYL)PYRIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-(2-METHYLPROPYL)PYRIDINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 14159-61-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61715 |
| IUPAC Name | 3-(2-methylpropyl)pyridine |
| InChI | InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3 |
| InChI Key | DEGXTCKEZCCZOP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1=CN=CC=C1 |
| Molecular Formula | C9H13N |
| Wikipedia | 3-isobutyl pyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 135.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 88.7 |
| 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 s A A A A A A A A A A A B g A A A H A A A A A A A D Q D B G g Q + g J I I E A C g A j B 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 E 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 | 135.105 |
| Exact Mass | 135.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8630 |
| P-glycoprotein Substrate | Non-substrate | 0.7370 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9783 |
| Non-inhibitor | 0.9867 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8393 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5758 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8407 |
| CYP450 2D6 Substrate | Non-substrate | 0.7427 |
| CYP450 3A4 Substrate | Non-substrate | 0.7183 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5247 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7786 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6279 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7634 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7486 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9345 |
| Non-inhibitor | 0.9142 | |
| AMES Toxicity | Non AMES toxic | 0.9184 |
| Carcinogens | Non-carcinogens | 0.8229 |
| Fish Toxicity | High FHMT | 0.6539 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8579 |
| Honey Bee Toxicity | High HBT | 0.5556 |
| Biodegradation | Ready biodegradable | 0.5938 |
| Acute Oral Toxicity | III | 0.6852 |
| Carcinogenicity (Three-class) | Warning | 0.4971 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0299 | LogS |
| Caco-2 Permeability | 1.9031 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2047 | LD50, mol/kg |
| Fish Toxicity | 1.0980 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5672 | 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 | Pyridine - 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