SKATOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SKATOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 83-34-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6736 |
| IUPAC Name | 3-methyl-1H-indole |
| InChI | InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 |
| InChI Key | ZFRKQXVRDFCRJG-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CNC2=CC=CC=C12 |
| Molecular Formula | C9H9N |
| Wikipedia | skatole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 131.178 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 122.0 |
| 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 W A A A A A w A A A A A A A A A F g B 8 A A A H A A Q A A A A D A j B H g Q + w P L J k A C g A z R n R A C C g C A x A i A I 2 a A 4 Z J g I I O L A k Z G E I A h g k A D I y A c Q g M A O g A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 15.8 |
| Monoisotopic Mass | 131.073 |
| Exact Mass | 131.073 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5395 |
| P-glycoprotein Substrate | Non-substrate | 0.7787 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9706 |
| Non-inhibitor | 0.9427 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8057 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7728 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7917 |
| CYP450 2D6 Substrate | Non-substrate | 0.8454 |
| CYP450 3A4 Substrate | Non-substrate | 0.7478 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7747 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6702 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5153 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6975 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9156 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6507 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9427 |
| Non-inhibitor | 0.9409 | |
| AMES Toxicity | Non AMES toxic | 0.7131 |
| Carcinogens | Non-carcinogens | 0.9227 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8275 |
| Honey Bee Toxicity | High HBT | 0.5882 |
| Biodegradation | Not ready biodegradable | 0.7070 |
| Acute Oral Toxicity | III | 0.8395 |
| Carcinogenicity (Three-class) | Non-required | 0.5528 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4509 | LogS |
| Caco-2 Permeability | 1.2771 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7181 | LD50, mol/kg |
| Fish Toxicity | 1.0714 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1241 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | 3-alkylindoles |
| Direct Parent | 3-methylindoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-methylindole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. |
From ClassyFire