3-Butylpyridine
General Information
| Chemical name | 3-Butylpyridine |
| CAS number | 539-32-2 |
| Flavouring type | substances |
| FL No. | 14.093 |
| 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 | 10874 |
| IUPAC Name | 3-butylpyridine |
| InChI | InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 |
| InChI Key | QSNMFWFDOFQASV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1=CN=CC=C1 |
| Molecular Formula | C9H13N |
| Wikipedia | 3-butylpyridine |
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 | 3 |
| Complexity | 80.8 |
| 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 A 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 I 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.8561 |
| P-glycoprotein Substrate | Non-substrate | 0.6480 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9721 |
| Non-inhibitor | 0.9851 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7799 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3921 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8144 |
| CYP450 2D6 Substrate | Non-substrate | 0.7362 |
| CYP450 3A4 Substrate | Non-substrate | 0.7809 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6950 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7257 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6945 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8241 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6560 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8376 |
| Non-inhibitor | 0.9088 | |
| AMES Toxicity | Non AMES toxic | 0.9397 |
| Carcinogens | Non-carcinogens | 0.8775 |
| Fish Toxicity | High FHMT | 0.6076 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9525 |
| Honey Bee Toxicity | Low HBT | 0.5174 |
| Biodegradation | Ready biodegradable | 0.7050 |
| Acute Oral Toxicity | III | 0.4678 |
| Carcinogenicity (Three-class) | Non-required | 0.5261 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1127 | LogS |
| Caco-2 Permeability | 1.9389 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1638 | LD50, mol/kg |
| Fish Toxicity | 1.4782 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6766 | 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