Table 3 in Conoidecyclics A-C from marine macroalga Turbinaria conoides: Newly described natural macrolides with prospective bioactive properties

Table 3 Physicochemical and pharmacokinetic parameters of conoidecyclics A-C.
ParametersConoidecyclic AConoidecyclic BConoidecyclic CPhysicochemical propertiesFormulaC27H44O6C32H52O8C29H46O8Molecular464.63 g/mol564.75 g/mol522.67 g/molweightNum. heavy334037atomsFraction Csp 30.740.750.72Num. rotatable164bondsNum. H-bond688acceptorsNum. H-bond333donorsMolar132.11157.43143.01refractivityTPSA a96.22 Å2122.52 Å2122.52 Å2LipophilicityLog Pb o/w3.954.314.38(iLOGP)Log Po/w3.704.493.15(XLOGP3)Log Po/w4.525.094.06(WLOGP)Consensus Log4.054.633.86Po/wWater solubilityLog S c (ESOL)4.99,5.77, moderately4.80, moderatelymoderatelysolublesolublesolubleLog S (SILICOS-3.01, soluble3.82, soluble3.04, solubleIT)Drug-likenessLipinski dYes; 0 violationYes; 1 violation:Yes; 1 violation:MW> 500MW> 500Ghose eNo; 2 violations:No; 3 violations:No; 3 violations:MR> 130,MW> 480, MR>MW> 480, MR>#atoms> 70130, #atoms> 70130, #atoms> 70Veber fYesYesYesBioavailability0.550.550.55scorePharmacokineticsLog Kg (skin p6.51 cm/s6.56 cm/s7.25 cm/spermeation)
a TPSA = Topological polar surface area.
b Log P= The partition coefficient between n-octanol and water.
o/w c Log S = The decimal logarithm of the molar solubility in water.
d Lipinski criteria range are, lipophilicity (Log P) ≤ 5, MW ≤ 500, H-bond o/w donors ≤ 5 and H-bond acceptors ≤ 10.
e Ghose filter criteria range are, Log Pin 0.4 to +5.6 range, MR from 40 to o/w 130, MW from 180 to 480, No. of atoms from 20 to 70.
f Veber rule criteria range are, RB ≤ 10 and TPSA ≤140 Å 2.
g Log K= skin permeability coefficient.