2-Isopropylpyridine
General Information
| Chemical name | 2-Isopropylpyridine |
| CAS number | 644-98-4 |
| COE number | 11400 |
| Flavouring type | substances |
| FL No. | 14.124 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69523 |
| IUPAC Name | 2-propan-2-ylpyridine |
| InChI | InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3 |
| InChI Key | PFYPDUUXDADWKC-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=CC=N1 |
| Molecular Formula | C8H11N |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 121.183 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 78.6 |
| 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 j B F g Q + g J I I E A C g A T 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 E A M 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 | 121.089 |
| Exact Mass | 121.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9803 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.8600 |
| P-glycoprotein Substrate | Non-substrate | 0.7738 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9769 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8440 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5252 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8291 |
| CYP450 2D6 Substrate | Non-substrate | 0.8081 |
| CYP450 3A4 Substrate | Non-substrate | 0.7013 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5578 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8462 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7286 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6915 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9504 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9769 |
| Non-inhibitor | 0.9372 | |
| AMES Toxicity | Non AMES toxic | 0.9342 |
| Carcinogens | Non-carcinogens | 0.8814 |
| Fish Toxicity | Low FHMT | 0.6233 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5401 |
| Honey Bee Toxicity | High HBT | 0.5260 |
| Biodegradation | Not ready biodegradable | 0.6109 |
| Acute Oral Toxicity | III | 0.6504 |
| Carcinogenicity (Three-class) | Non-required | 0.5609 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0020 | LogS |
| Caco-2 Permeability | 1.8811 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3793 | LD50, mol/kg |
| Fish Toxicity | 2.0665 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0018 | 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