MedChem Mnemonic Rules: Lipinski’s RO5, RO3, bRO5, 3/75 Rule, ABS Score.

Legend:

MW = Molecular Weight; logP = log of octanol-water partition coefficient; logD7.4 = log of distribution coefficient at pH 7.4; HBA = Hydrogen Bond Acceptor; HBD = Hydrogen Bond Donor; XlogP = calculated logP (CLogP; ACDLogP; MokaLogP; CrippenLogP; PonomaLogP; StardropLogP, etc); NRotB = Number of Rotatable Bonds; PSA = Polar Surface Area; TPSA = Topological Polar Surface Area; %PSA = Topological Polar Surface Area/total Surface Area; Fsp3 = Fraction of sp3 carbon atoms = number of sp3 carbons/total carbon count; NArR = Number of Aromatic Rings; HAC = Heavy Atom Count; AP = Aromatic Portion = number of aromatic atoms/total atom count; ABS = A Bio-availability Score; F = bio-availability, %.

References:

Lipinski’s RO5: Lipinski.

Astex’s RO3: Astex; Klebe.

beyond RO5: Lipinski; Veber; Lovering; Shultz; DeGoey; Vieth; Leeson; Wenlock; Meanwell.

The 3/75 Rule: Pfizer 3/75; Takeda 3/75.

ABS Score: ABS.