5H3'FPE   Click here for help

GtoPdb Ligand ID: 8748

Compound class: Synthetic organic
Comment: 5H3'FPE is a potent inhibitor of cytochrome P450 enzymes 1B1 (CYP1B1), 1A1 (CYP1A1) and 1A2 (CYP1A2) (in order of decreasing potency) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 59.67
Molecular weight 292.07
XLogP 4.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
Isomeric SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,19H,9H2
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel