1. Enter or paste values for Aromatic Rings, Non-H Atoms, Molweight, H-Acceptors, H-Donors, Polar Surface Area, and pKa (some examples are shown in rows 1-4).

2. Right-click on column "BBBScore", and select "Re-calculate all columns": BBB Scores >4 represent CNS drug-like properties.

Calculator by Timothy Ritchie (Zerlavanz Consulting Ltd), using the methodology described in Gupta et al, J. Med. Chem, 2019, 62, 9824. DOI: doi.org/10.1021/acs.jmedchem.9b01220.

0.45, 0, (1/0.72258)*(26.733*MWHBN^3-31.495*MWHBN^2+9.5202*MWHBN-0.1358)))"> 120, 0, (1/0.9598)*(-0.0067*PolarSurfaceArea+0.9598)))"> 11, 0, (1/0.597488)*(0.00045068*pKa^4-0.016331*pKa^3+0.18618*pKa^2-0.71043*pKa+0.8579)))"> 45, 0, (1/0.624231)*(0.0000443*NonHAtoms^3-0.004556*NonHAtoms^2+0.12775*NonHAtoms-0.463)))"> 0.45, 0, (1/0.72258)*(26.733*((Molweight)^(-0.5) * (HAcceptors+HDonors))^3-31.495*((Molweight)^(-0.5) * (HAcceptors+HDonors))^2+9.5202*((Molweight)^(-0.5) * (HAcceptors+HDonors))-0.1358)))"> 45, 0, (1/0.624231)*(0.0000443*NonHAtoms^3-0.004556*NonHAtoms^2+0.12775*NonHAtoms-0.463))))+(if(((Molweight)^(-0.5) * (HAcceptors+HDonors))<=0.05, 0, if(((Molweight)^(-0.5) * (HAcceptors+HDonors))>0.45, 0, (1/0.72258)*(26.733*((Molweight)^(-0.5) * (HAcceptors+HDonors))^3-31.495*((Molweight)^(-0.5) * (HAcceptors+HDonors))^2+9.5202*((Molweight)^(-0.5) * (HAcceptors+HDonors))-0.1358))))*1.5+(if(PolarSurfaceArea<1, 0,if(PolarSurfaceArea>120, 0, (1/0.9598)*(-0.0067*PolarSurfaceArea+0.9598))))*2+(if(pKa<=3, 0, if(pKa>11, 0, (1/0.597488)*(0.00045068*pKa^4-0.016331*pKa^3+0.18618*pKa^2-0.71043*pKa+0.8579))))*0.5">

FragFp ID Structure Molweight H-Acceptors H-Donors Polar Surface Area Non-H Atoms Aromatic Rings MWHBN MWHBN T0 TPSA T0 pKa pKa T0 HA T0 Ar T0 BBB Score MWHBN T0A BBBScore in 1 Cinnarizine 368.52 2 0 6.48 28 3 0.1041836 0.7534467 0.9547656 8.1 0.9703182 0.8243256 0.691115 5.040301 0.7534468 5.040301 Penfluridol 523.97 2 1 23.47 36 3 0.1310594 0.8734199 0.8361648 8.96 0.998686 0.4778436 0.691115 4.650761 0.8734198 4.650761 Tazobactam 300.29 7 1 122.46 20 1 0.4616571 0 0 2.86 0 0.9996299 0.816016 1.815646 0 1.815646 Ibandronate 319.23 8 5 138.53 19 0 0.727598 0 0 9.92 0.9269785 0.9986491 0.336376 1.798514 0 1.798514 Add data 0.1041836 0.7534467 0.9547656 0.9703182 0.8243256 0.691115 5.040301 0.7534468 5.040301 ">