User guide

1. TheLipinski rule of five.
2. The Ghose modifications
3. The Congreve Rule-of-Three.
Lipinski rule of five
The Lipinski rule uses five criteria to determine whether a substance is druglike. The substance must have:
Five or fewer H-bond donors.
Ten or fewer H-bond acceptors.
A molecular weight under 500 daltons.
LogP lower than 5.
Fewer than two violations of the above four rules.
To determine whether the substance meets the Lipinski rule requirement:
1. Calculate the value of each of these functions:
CHEM.NUM.HBDONORS()
CHEM.NUM.HBACCEPTORS()
CHEM.MOLWEIGHT()
CHEMPROPPRO.LOGP()
2. Verify that the value returned by the functions meets the lipinski rule criteria. For example, if the CHEM.MO-
LWEIGHT() returns a value <500, it satisfies lipinsky’s third criteria.
3. Calculate the number of criteria satisfied. If the number of violations is less than two, the Lipinsky rule is satisfied.
Ghose modifications
The Ghose modifications use these criterias:
Atom count between 20 and 70.
Molar refractivity between 40 and 130.
A molecular weight between 160 and 480 daltons.
LogP in the range -0.4 to +5.6.
Fewer than two violations of the above four rules.
To determine whether the substance meets the Ghose modification requirement:
1. Calculate the value of each of these functions:
CHEM.NUM.ATOMS()
CHEMPROPPRO.MOL.REFRACTIVITY()
CHEM.MOLWEIGHT()
CHEMPROPPRO.LOGP()
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Chapter 10: ChemDraw/Excel 178 of 401