65PF   Click here for help

GtoPdb Ligand ID: 11350

Compound class: Synthetic organic
Comment: 65PF is a small-molecule probe that can be used to explore the active site cavity of cytochrome P450 enzyme 1A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 35.53
Molecular weight 278.09
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC(Oc2c1c1C=CCOc1cc2)c1ccccc1
Isomeric SMILES O=C1CC(Oc2c1c1C=CCOc1cc2)c1ccccc1
InChI InChI=1S/C18H14O3/c19-14-11-17(12-5-2-1-3-6-12)21-16-9-8-15-13(18(14)16)7-4-10-20-15/h1-9,17H,10-11H2
InChI Key XIKPIBLKOKRKJQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-phenyl-1H,2H,3H,8H-pyrano[3,2-f]chromen-1-one
Database Links Click here for help
GtoPdb PubChem SID 440816719
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