|
Qikprop parameters and recommended values
|
MW (< 500)
|
DHB (< 5)
|
AHB (< 10)
|
QPlogPo/w (< 5)
|
QPlogS (− 6.5–0.5)
|
#rotor (0–15)
|
PSA (7–200)
|
QPlogHERG (concern below − 5)
|
QPP Caco (< 25 poor, > 500 great)
|
QPP MDCK (< 25 poor, > 500 great)
|
QPlogKhsa (− 1.5–1.5)
|
QPlogBB (− 3.0–1.2)
|
%HOA (> 80% is high, < 25% is poor)
|
RoF (≤ 4)
|
CNS (− 2.0 to + 2.0)
|
|---|
|
Compound
|
|
4a
|
373.832
|
1.0
|
5.0
|
4.1
|
− 5.511
|
2
|
54.211
|
− 5.385
|
1868.622
|
7031.998
|
0.389
|
0.115
|
100
|
0
|
1
|
|
4b
|
390.286
|
1.0
|
5
|
4.203
|
− 5.483
|
2
|
54.605
|
− 5.255
|
1870.338
|
6674.966
|
0.438
|
0.122
|
100
|
0
|
1
|
|
4c
|
390.286
|
1
|
5
|
4.389
|
− 5.938
|
2
|
54.205
|
− 5.488
|
1868.967
|
9608.051
|
0.473
|
0.162
|
100
|
0
|
1
|
|
4d
|
424.731
|
1
|
5
|
4.628
|
− 6.094
|
2
|
54.199
|
− 5.217
|
1869.515
|
10000.0
|
0.543
|
0.247
|
100
|
0
|
1
|
|
4e
|
424.731
|
1
|
5
|
4.711
|
− 6.254
|
2
|
54.208
|
− 5.243
|
1870.583
|
10000.0
|
0.558
|
0.276
|
100
|
0
|
1
|
|
4f
|
434.737
|
1
|
5
|
4.433
|
− 5.939
|
2
|
54.196
|
− 5.382
|
1862.466
|
10000.0
|
0.488
|
0.182
|
100
|
0
|
1
|
|
4g
|
452.728
|
1
|
5
|
4.637
|
− 6.24
|
2
|
54.206
|
− 5.363
|
1881.89
|
10000.0
|
0.534
|
0.25
|
100
|
0
|
1
|
|
4h
|
385.867
|
1
|
5.75
|
3.95
|
− 5.294
|
3
|
62.681
|
− 5.374
|
1911.71
|
3997.205
|
0.347
|
− 0.057
|
100
|
0
|
0
|
|
4i
|
415.893
|
1
|
6.5
|
3.929
|
− 5.126
|
4
|
70.827
|
− 5.061
|
2011.858
|
4224.013
|
0.298
|
− 0.087
|
100
|
0
|
0
|
|
4j
|
445.92
|
1
|
7.5
|
4.074
|
− 5.042
|
5
|
78.187
|
4.699
|
2155.439
|
4465.98
|
0.317
|
− 0.107
|
100
|
0
|
0
|
|
4k
|
400.839
|
1
|
6
|
3.149
|
− 5.211
|
3
|
98.555
|
− 5.352
|
227.236
|
399.945
|
0.293
|
− 0.981
|
87.563
|
0
|
− 1
|
|
4l
|
371.84
|
2
|
5.75
|
3.14
|
− 4.862
|
3
|
76.866
|
− 5.258
|
563.818
|
1068.03
|
0.21
|
− 0.558
|
94.571
|
0
|
0
|
|
4m
|
380.851
|
1
|
6.5
|
3.115
|
− 6.063
|
3
|
80.003
|
− 5.55
|
386.886
|
710.884
|
0.183
|
− 0.766
|
91.496
|
0
|
− 1
|
|
4n
|
398.909
|
1
|
6
|
4.4
|
− 6.005
|
3
|
56.846
|
− 5.572
|
2001.246
|
4199.933
|
0.529
|
− 0.065
|
100
|
0
|
0
|
|
4o
|
361.863
|
1
|
5
|
3.84
|
− 5.262
|
2
|
55.275
|
− 5.381
|
1762.935
|
5695.384
|
0.307
|
0.061
|
100
|
0
|
1
|
|
Ciprofloxacin
|
331.346
|
1
|
6
|
0.28
|
− 3.793
|
1
|
99.131
|
− 3.138
|
13.81
|
11.268
|
− 0.004
|
0.6
|
48.991
|
0
|
0
|
|
Pyrazinamide
|
123.114
|
2
|
5
|
− 0.631
|
0.536
|
1
|
77.823
|
− 3.215
|
301.732
|
135.482
|
− 0.819
|
− 0.71
|
67.629
|
0
|
− 1
|
|
Ethambutol
|
204.312
|
4
|
6.4
|
− 0.281
|
0.566
|
11
|
63.324
|
− 5.172
|
76.213
|
37.472
|
− 0.805
|
− 0.156
|
58.987
|
0
|
0
|
- MW molecular weight of the molecule, DHB estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution, AHB estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution, #rotor number of rotatable bonds, PSA polar surface area, QPlogPo/w predicted octanol/water partition coefficient, QPlogS predicted aqueous solubility, QPlogHERG predicted IC50 value for blockage of HERG K+ channels, QPP Caco predicted apparent Caco-2 cell permeability, QPP MDCK predicted apparent MDCK cell permeability, QPlogKhsa prediction of binding to human serum albumin, QPlogBB predicted brain/blood partition coefficient, %HOA percent human oral absorption, RoF rule of five, CNS predicted central nervous system activity
