Table 3 in Spirornatas A-C from brown alga Turbinaria ornata: Anti-hypertensive spiroketals attenuate angiotensin-I converting enzyme

Table 3 Physicochemical and pharmacokinetic parameters of spirornatas A-C. Predictive models andCompounds (6, 6-spiroketals)their parametersSpirornata ASpirornata BSpirornata CPhysicochemical propertiesFormulaC22H34O6C23H32O7C25H36O5Molecular weight394.50 g/mol420.50 g/416.55 g/molmolNum. heavy atoms283030Fraction C sp 30.820.700.68Num. rotatable bonds686Num. H-bond acceptors675Num. H-bond donors000Molar refractivity105.83110.36118.22TPSA a71.06 Å288.13 Å261.83 Å2LipophilicityLog P b (iLOGP) O/W3.904.084.35Log P O/W (XLOGP3)3.771.163.52Log P O/W (WLOGP)3.493.415.20Consensus Log P O/W3.502.934.31Water solubilityLog S c (ESOL)4.27,2.65,4.24,moderatelysolublemoderatelysolublesolubleLog S (SILICOS-IT)3.50, soluble3.87,4.64,solublemoderatelysolublePharmacokineticsGI absorptionHighHighHighP-gp substrateNoNoNoLog K p (skin6.03 cm/s8.04 cm/s6.34 cm/spermeabilitycoefficient)Drug likenessLipinski dYes; 0 violationYes;Yes; 0 violation0 violationGhose eYesYesYesVeber fYesYesYesBioavailability Score0.550.550.55 g Log K p = skin permeability coefficient. 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 P in 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.