################################## ## nasal/inhalatory filter ## ################################## Ritchie et al J. Chem. Inf. Model. 2009, 49, 1025–1032 #Lipinski's violations max_lipinski = None #filter by molecular weight inf_mw = 240 sup_mw = 520 #Sum of hydrogen bond donors and acceptors inf_hb = 6 sup_hb = 12 #hydrogen bond donors inf_hbd = None sup_hbd = None #hydrogen bond acceptors inf_hba = None sup_hba = None #heavy atoms inf_hva = None sup_hva = None #number of rotable bonds inf_nbb = 3 sup_nbb = 8 #number of rigid bonds inf_nrb = None sup_nrb = None #number of rings inf_nc = 1 sup_nc = 5 #size of the largest ring max_ring = None #Polar Surface Area inf_psa = 51 sup_psa = 135 #LogP inf_logp = -2 sup_logp = 4.7 #number of formal charges inf_cf = None sup_cf = None #sum of formal charges inf_sc = None sup_sc = None #number of stereocenters inf_ch = None sup_ch = None #ratio carbons / heteroatoms inf_c = None #minimum number of carbon atoms sup_c = None #maximum number of carbon atoms inf_h = None #minimum number of heteroatoms sup_h = None #maximum number of heteroatoms inf_r = None #minimum ratio sup_r = None #maximum ratio