CHEMIEBASE

3D MOLECULAR STRUCTURAL DATABASE OF BIOACTIVE COMPOUNDS FROM NATURAL PRODUCTS IN THAILAND

ADVANCE SEARCH

 Plant Search
 Plant Thai name  
 Plant common name  
 Plant scientific name  
 Family      
 Location      
 
Chemical Search
 Structure name  
 CAS No.  
 Formula  
 Class  
 
Biological activity Search
Physicochemical properties
Molecular weight(g/mol)  
Num. Heavy atom  
Num. Aromatic atom  
Num. Rotatable bond  
Num. H-bond acceptor  
Num. H-bond donor  
TPSA(Angstrom)  
Log P  
Water Solubility Class
 
Pharmacokinetics
GI absorption
BBB permeant
Pgp substrate
CYP inhibitor
Log Kp (skin permeation) (cm/s)  
 
 Druglikeness
Lipinski Num. violations  
Ghose Num. violations  
Veber Num. violations  
Egan Num. violations  
Muegge Num. violations  
Bioavailability Score  
 
 Medicinal Chemistry
PAINS Num. of alerts  
Brenk Num. of alerts  
Leadlikeness Num. of violations  
Synthetic Accessibility