3-Methylpyridine
General Information
| Chemical name | 3-Methylpyridine |
| CAS number | 108-99-6 |
| COE number | 11801 |
| Flavouring type | substances |
| FL No. | 14.135 |
| 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 | 7970 |
| IUPAC Name | 3-methylpyridine |
| InChI | InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 |
| InChI Key | ITQTTZVARXURQS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CN=CC=C1 |
| Molecular Formula | C6H7N |
| Wikipedia | β-picoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 93.129 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 52.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 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 Y Q A A 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 | 93.058 |
| Exact Mass | 93.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9806 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.9031 |
| P-glycoprotein Substrate | Non-substrate | 0.7840 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9886 |
| Non-inhibitor | 0.9969 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8296 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5439 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8160 |
| CYP450 2D6 Substrate | Non-substrate | 0.8783 |
| CYP450 3A4 Substrate | Non-substrate | 0.8031 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5694 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6235 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7549 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6807 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8285 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9169 |
| Non-inhibitor | 0.9544 | |
| AMES Toxicity | Non AMES toxic | 0.9682 |
| Carcinogens | Non-carcinogens | 0.8579 |
| Fish Toxicity | Low FHMT | 0.7849 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5345 |
| Honey Bee Toxicity | High HBT | 0.5387 |
| Biodegradation | Ready biodegradable | 0.6638 |
| Acute Oral Toxicity | II | 0.7657 |
| Carcinogenicity (Three-class) | Warning | 0.5115 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.8969 | LogS |
| Caco-2 Permeability | 1.9537 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2946 | LD50, mol/kg |
| Fish Toxicity | 2.4120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4282 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Methylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methylpyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methylpyridine - 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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such as TGFB1 and CTGF. Plays a role in wound healing, tissue remodeling, cartilage degradation, bone development, bone mineralization and ossification. Required for normal embryonic bone development and ossification. Plays a role in the healing of bone fractures via endochondral ossification. Plays a role in wound healing, probably by a mechanism that involves proteolytic activation of TGFB1 and degradation of CTGF. Plays a role in keratinocyte migration during wound healing. May play a role in cell migration and in tumor cell invasion.
- Gene Name:
- MMP13
- Uniprot ID:
- P45452
- Molecular Weight:
- 53819.32 Da
- General Function:
- Zinc ion binding
- Specific Function:
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name:
- MMP3
- Uniprot ID:
- P08254
- Molecular Weight:
- 53976.84 Da
From T3DB