TABLE 1

Descriptors of 28 compounds and the observed and predicted (using eq. 3) log PS values


Compound

Mechanism

BBKO/BBWTa

Class

Molecule Weight

Calculated Log P

Calculated Log D

Log (D · MW-0.5)

Vsa_base

TPSA

Observed Log PS

Predicted Log PS

Fold of Error
Antipyrine Neutral 188.2 0.27 0.27 -0.87 0.00 23.55 -2.0 -2.3 2
CP-141938 P-gp 50b Base 403.6 1.13 -1.26 -2.56 11.37 70.67 -3.6 -2.3 18
SR141716A Neutral 463.8 4.82 4.81 3.48 0.00 50.16 -1.6 -1.5 1
Caffeine Neutral 194.2 -0.08 -0.08 -1.22 0.00 58.44 -2.0 -2.7 5
Chlorambucil Acid 304.2 3.70 1.13 -0.11 0.00 40.54 -1.6 -2.3 5
Colchicine P-gp 3.8c Neutral 399.4 1.03 1.03 -0.27 0.00 83.09 -3.3 -2.7 4
DPDPE P-gp 2.7d AA 659.8 0.84 -1.89 -3.30 17.74 199.95 -3.6 -3.2 3
Daunomycin P-gp 1.6e Base 527.5 2.39 0.58 -0.78 17.74 185.84 -2.7 -2.5 1
Digoxin P-gp 17f,g Neutral 781.0 1.14 1.14 -0.30 0.00 203.06 -4.3 -3.8 3
Dopamine Base 153.2 0.12 -2.09 -3.18 17.74 66.48 -2.1 -2.1 1
Fluoxetine 1.1h Base 309.3 4.35 1.69 0.44 5.68 21.26 -1.5 -1.6 1
Glycine AA 75.07 -3.33 -5.83 -6.77 17.74 63.32 -3.5 -2.9 4
Hypoxanthine Neutral 138.1 -0.59 -0.59 -1.66 0.00 69.81 -3.5 -3.0 4
Levodopa Uptake AA 197.2 -2.53 -5.04 -6.19 17.74 103.78 -1.8 -3.1 19
Methotrexate Acid 454.5 -0.28 -1.46 -2.79 0.00 210.54 -3.9 -4.5 4
Morphine P-gp 1.9f,i Base 285.3 1.27 0.46 -0.77 0.00 52.93 -2.7 -2.5 2
NFPS AA 393.5 5.34 2.84 1.54 0.00 49.77 -2.9 -2.0 9
Phenylalanine Uptake AA 165.2 -1.19 -3.70 -4.81 17.74 63.32 -1.3 -2.4 12
Phenytoin 1.6j Neutral 252.3 2.52 2.44 1.24 0.00 58.20 -2.2 -2.1 1
Propranolol Base 259.4 3.09 1.34 0.13 5.68 41.49 -1.2 -1.8 5
Quinidine P-gp 16g,k Base 324.4 3.44 1.72 0.46 0.00 45.59 -3.4 -2.2 18
Salicylic acid Acid 138.1 2.06 -1.86 -2.93 0.00 57.53 -3.4 -3.1 2
Taurocholic acid Acid 515.7 1.04 -3.06 -4.42 0.00 144.16 -4.1 -4.2 1
Testosterone Neutral 288.4 3.47 3.47 2.24 0.00 37.30 -1.1 -1.7 4
Theobromine Neutral 180.2 -0.79 -0.79 -1.92 0.00 67.23 -3.0 -3.0 1
Theophylline Neutral 180.2 0.05 0.02 -1.11 0.00 69.30 -2.9 -2.8 1
Valproic acid Acid 144.2 2.53 -0.02 -1.10 0.00 37.30 -2.5 -2.5 1
Xanthine


Neutral
152.1
-0.81
-0.81
-1.90
0.00
86.88
-3.8
-3.2
4