Ligand id: 2819

Name: propylpyrazoletriol

Abbreviated name: PPT

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 77.99
Molecular weight 386.16
XLogP 5.97
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Kraichely DM, Sun J, Katzenellenbogen JA, Katzenellenbogen BS. (2000)
Conformational changes and coactivator recruitment by novel ligands for estrogen receptor-alpha and estrogen receptor-beta: correlations with biological character and distinct differences among SRC coactivator family members.
Endocrinology, 141 (10): 3534-45. [PMID:11014206]
2. Stauffer SR, Coletta CJ, Tedesco R, Nishiguchi G, Carlson K, Sun J, Katzenellenbogen BS, Katzenellenbogen JA. (2000)
Pyrazole ligands: structure-affinity/activity relationships and estrogen receptor-alpha-selective agonists.
J. Med. Chem., 43 (26): 4934-47. [PMID:11150164]