Food Additive Profile
Pubchem ID 12265
CAS 625-84-3
IUPAC name 2,5-dimethyl-1H-pyrrole
Synonyms -
Categories Flavor enhancer
SMILES CC1=CC=C(N1)C
InCheykey InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
Natural YES
E No. -
GHS Siginal Danger
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
95.145 1 0 0 15.8

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility Weaker / Non binder Medium Non - Inhibitor Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Carcinogen Non-Toxic Non-Mutagen Irritant Non-Irritant Irritant Non-Degradable

References




Copyright © CSIR-Indian Institute of Toxicology Research| All rights reserved.
Designed & Developed by : Computational Toxicology Facility, CSIR-IITR