TABLE 1

Biliary excretion in BDC rats and physicochemical properties of 50 BMS compounds

CompoundProgram CodeBiliary ExcretionACD LogPclogPLogD (pH 6.5)Mol. Wt.Rotation BondsPSAΔGsolv aqAcid (Presence)
% dosenÅ2kcal/mol
IA3.04.196.814.19471.4146.9−18.7
IIB1.31.143.06NA278.3152.1−15.7
IIIC1.51.083.241.08406.51091.7−33.3
IVD67.83.881.911.48555.44101.1−30.2+
VC0.72.802.302.80374.4670.2−28.0
VIE80.03.305.473.24713.815163.4−30.0+
VIIC8.61.882.031.88443.4772.6−30.8
VIIIF4.00.531.39−1.39371.5877.8−25.4
IXD83.04.024.161.87573.43116.6−34.1+
XG5.2−0.521.53−3.44368.4596.2−25.1
XIB0.5−0.651.89−0.78306.4686.4−23.1
XIIB0.70.121.92−2.35308.3285.9−20.5
XIIIB11.51.173.85−0.93305.3266.8−23.2
XIVH1.0−0.372.39−2.36347.3485.6−25.3
XVI83.93.373.330.87539.611144.3−42.6+
XVII80.23.703.671.20560.79134.5−39.1+
XVIII32.42.703.09−0.32492.07127.0−33.4
XVIIII77.02.592.800.09551.610164.8−47.6+
XIXI81.84.223.971.72581.19134.5−37.7+
XXI41.43.332.610.31480.08121.4−34.0
XXII60.02.652.150.15577.610156.9−42.7+
XXIII11.93.514.480.49467.67109.2−29.4
XXIIII29.72.122.990.90468.67119.0−31.3
XXIVJ2.73.454.201.56602.813128.1−31.0
XXVI63.22.553.062.54517.97151.5−42.8
XXVIJ33.04.154.622.26663.812142.0−36.0
XXVIII43.92.763.412.76524.06136.9−38.9
XXVIIIJ0.15.274.763.41434.5574.2−21.3
XXIXJ9.43.634.031.74619.710132.8−37.7
XXXJ0.54.875.612.91437.5573.4−21.3
XXXIJ10.44.625.062.71647.811133.2−33.7
XXXIIJ19.74.114.151.97413.5686.2−25.9
XXXIIIJ27.43.244.191.48524.68124.2−34.5
XXXIVI6.43.783.490.75486.610102.2−29.3
XXXVJ30.32.203.400.44566.68135.1−38.5
XXXVIJ1.95.276.003.34481.6781.7−22.4
XXXVIIB3.70.0031.47−1.70379.46101.5−28.9
XXXVIIIJ92.12.342.86−0.16636.710154.8−39.0+
XXXIXK0.13.934.823.93456.9467.8−16.7
XLJ47.01.652.77−0.24641.816139.6−47.7
XLIL4.41.443.040.32444.3593.5−25.3
XLIIL0.20.231.65−0.97420.3379.8−33.0
XLIIIL8.00.912.51−0.21430.3494.6−26.6
XLIVJ25.53.003.761.11570.714127.9−37.7
XLVJ21.72.303.180.40512.612111.9−37.8
XLVIL2.00.541.70−0.87407.3475.0−25.0
XLVIIJ20.72.822.972.82644.712148.3−39.6
XLVIIIJ1001.932.06−0.48674.713183.4−44.7+
ILM29.53.564.723.07738.98146.5−53.0
LN0.13.454.583.43457.5790.2−18.7
r0.2418−0.04260.04100.59910.41890.7624−0.67360.8710