Identification

Names m-Coumaric acid
Class Phenolic acids
Sub-Class Hydroxycinnamic acids
Family Hydroxycinnamic acids
Synonyms m-Hydroxycinnamic acid
Chemical Formula C9H8O3
Aglycones m-Coumaric acid
PubChem ID 637541
CAS ID 588-30-7
ChEBI ID 18176
SMILES OC(=O)C=CC1=CC(O)=CC=C1

 


m-Coumaric acid

Physicochemical Properties

Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Topological Polar Surface Area miLogP Heavy Atom Count Rotatable Count Molecular Volume
164.16 2 3 57.53 1.41 12 2 146.48

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
1.685 58.931 Good Non - Binder Low Non - Inhibitor

Toxicity Predicted Parameters*

Software Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Sensitisation Hepatotoxicity
Derek Nexus No Hit No Hit No Hit Equivocal No Hit
TOPKAT Non - Carcinogen No Hit Non - Mutagen No Hit Non - Toxic
VEGA Carcinogen Toxicant Non - Mutagen Sensitizer Unknown


* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.