|
In the following, Calculated refers to the ACD/LogD Suite prediction. Version 5.0 of the ACD/LogD algorithm was used for these calculations.
Chlorpromazine
| Calculated: |
logP
= 5.2 ± 0.39 |
|
Experimental: |
- logP = 5.23
- Frisk-Holmberg, M.; Kleijn, E.; Eur.
J. Pharmacol. 1972, 18, 139.
- logP = 5.35
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 7.0) = 2.87 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = 2.93
- Frisk-Holmberg, M.; Kleijn, E.; Eur.
J. Pharmacol. 1972, 18, 139.
|
Promazine
| Calculated: |
logP
= 4.63 ± 0.25 |
|
Experimental: |
- logP = 4.55 (presented in BioByte Star List)
- Glasser,H.; Krieglstein,J.
Naunyn-Sch. Arch. Pharmak. 1970, 265, 321.
- logP = 4.55
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 7.0) = 2.28 |
|
Experimental: |
- LogD (pH = 7.0, phosphate buffer) = 2.15
- Frisk-Holmberg, M.; Kleijn, E.; Eur.
J. Pharmacol. 1972, 18, 139.
|
| Calculated: |
logD
(pH = 7.4) = 2.63 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = 2.55
- Krieglstein, J.; Meiler, W.; Staab, J.
Biochem. Pharmacol. 1972, 21, 985.
|
3'-Nitro-N-phenylanthranilic acid
| Calculated: |
logP
= 4.57 ± 0.61 |
|
Experimental: |
- logP = 4.57
- Terada, H.; Muraoka, S.; Fujita, T. J.
Med. Chem. 1974, 17, 330.
|
| Calculated: |
logD
(pH = 7.0) = 1.62 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = 1.30
- Terada, H.; Muraoka, S.; Fujita, T.
J. Med. Chem. 1974, 17, 330.
|
Tecramine
| Calculated: |
logP
= 5.62 ± 0.48 |
|
Experimental: |
- logP = 5.62
- Terada, H.; Muraoka, S.; Fujita, T. J.
Med. Chem. 1974, 17, 330.
|
| Calculated: |
logD
(pH = 7.4) = 2.57 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = 2.08
- Lombardino, J.; Otterness, I.; Wiseman,
E. Arzneim. Forsch. 1975, 25, 1629.
|
N,N-Dimethyl-1-amino-4,4-diphenylbutane
| Calculated: |
logP
= 4.79 ± 0.24 |
|
Experimental: |
- logP = 4.80
- Sangster, J.J. Phys. Chem. Ref. Data
1989, 18, 1111.
|
| Calculated: |
logD
(pH = 7.4) = 2.57 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = 2.30
- Maxwell, R.; et al. J. Pharmacol. Exp.
Ther. 1974, 191, 418.
|
Trifluoperazine
| Calculated: |
logP
= 5.11 ± 0.41 |
|
Experimental: |
- logP = 5.07
- Mannhold, R.; Dross, K.P.; Rekker, R.F.
Quant. Struct. -Act. Relat. 1990, 9, 21.
- logP = 5.03
- Frisk-Holmberg, M.; Kleijn, E.; Eur. J.
Pharmacol. 1972, 18, 139.
|
| Calculated: |
logD
(pH = 7.0) = 4.04 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = 3.90
- Frisk-Holmberg, M.; Kleijn, E.; Eur. J.
Pharmacol. 1972, 18, 139.
|
| Calculated: |
logD
(pH = 4.3) = 1.97 |
|
Experimental: |
- logD (pH = 4.3) = 2.28
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
Imipramine
| Calculated: |
logP
= 4.8 ± 0.49 |
|
Experimental: |
- logP (pH = 7.0) = 4.8 (presented in BioByte Star List)
- Frisk-Holmberg,M.; Kleijn,E. Eur. J. Pharmacol. 1972,
18, 139.
|
| Calculated: |
logD
(pH = 7.0) = 2.41 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = 2.30
- Frisk-Holmberg, M.; Kleijn, E.; Eur.
J. Pharmacol. 1972, 18, 139.
|
| Calculated: |
logD
(pH = 7.4) = 2.75 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = 2.65
- Maxwell,R.; et al. J. Pharm. Exp. Ther.,
1974, 191, 418.
- logD (pH = 7.4, phosphate buffer) = 2.40
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
Alprenolol
| Calculated: |
logP
= 2.88 ± 0.26 |
|
Experimental: |
- logP = 2.89
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 7.0) = 0.76 |
|
Experimental: |
- logD (pH = 7.0) = 0.51
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 8.0) = 1.69 |
|
Experimental: |
- logD (pH = 8.0, phosphate buffer) = 1.44
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
Propranolol
| Calculated: |
logP
= 3.10 ± 0.25 |
|
Experimental: |
- logP = 3.18
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
- logP = 3.17
- Mannhold, R.; Dross, K.P.; Rekker, R.F.
Quant. Struct. -Act. Relat. 1990, 9, 21.
- logP = 2.98 (presented in BioByte Star List)
- Barbato,F.; Caliendo,G.; Capello,B.; Rotonda,M. QSAR: RAT.Appr. Des. Bioact. Cpds.,
Eds. Silipo & Vittoria, Elsevier, 1991.
|
| Calculated: |
logD
(pH = 7.0) = 0.99 |
|
Experimental: |
- logD (pH = 7.0) = 0.73
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 8.0) = 1.93 |
|
Experimental: |
- logD (pH = 8.0, phosphate buffer) = 1.72
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
5-i-Butyl-2-benzenesulfonamidopyrimidine
| Calculated: |
logP
= 2.71 ± 0.25 |
|
Experimental: |
- logP = 2.64
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 7.2) = 1.83 |
|
Experimental: |
- logD (pH = 7.2, phosphate buffer) = 1.48
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
Phenylbutazone
| Calculated: |
logP
= 3.16 ± 0.39 |
|
Experimental: |
- logP = 3.16 (presented in BioByte Star List)
- La Rotonda,M.I.; Amato,G.; Barbato,F. et al. Quant. Struct. Act. Relat. 1983, 2, 168.
|
| Calculated: |
logD
(pH = 2.0) = 3.16 |
|
Experimental: |
- logD (pH = 2.0) = 3.27
- Lepetit, G. Pharmazie 1977, 32,
289.
|
| Calculated: |
logD
(pH = 7.0) = 0.90 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = 1.25
- Lepetit, G. Pharmazie 1977, 32,
289.
|
| Calculated: |
logD
(pH = 7.4) = 0.51 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = 0.70
- Moser, P.; Jakel, K.; et al Eur. J.
Med. Chem. 1975, 10, 613.
- logD (pH=7.4, phosphate buffer) = 0.68
- Lombardino, J.; Otterness, I., Wiseman,
E. Arzneim. Forsch. 1975, 25, 1629.
|
Quinine
| Calculated: |
logP
= 3.44 ± 0.43 |
|
Experimental: |
- logP = 3.44
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
Oxacillin
| Calculated: |
logP
= 2.05 ± 0.38 |
|
Experimental: |
- logP = 2.31 (presented in BioByte Star List)
- Tsuji, A.; et al J. Pharm. Sci. 1977,
66, 1675.
- logP = 2.34
- Bird, A.E.; Marshall, A.C. J. Chromatog.
1971, 63, 313.
|
| Calculated: |
logD
(pH = 7.2) = -1.65 |
|
Experimental: |
- logD (pH = 7.2, phosphate buffer) = -1.24
- Sobotka, P.; Safanda, J. J. Molec. Med.
1976, 1, 151.
|
2,6-diisopropyl-N1-tetrahydro-2H-imidazol-2-ylidenaniline
| Calculated: |
logP
= 3.10 ± 0.23 |
|
Experimental: |
- logP = 3.04
- Rouot, B., et al J. Pharmacol. 1977,
8, 95.
|
| Calculated: |
logD
(pH = 7.0) = 1.14 |
|
Experimental: |
- logD (pH = 7.0, phosphate buffer) = -0.21
- Rouot, B., et al J. Pharmacol. 1977,
8, 95.
|
1-(2-Chloroethyl)-1-nitroso-3-(2-i-butyric acid)urea
| Calculated: |
logP
= 1.89 ± 0.42 |
|
Experimental: |
- logP = 1.74
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
| Calculated: |
logD
(pH = 7.4) = -2.16 |
|
Experimental: |
- logD (pH = 7.4, phosphate buffer) = -1.75
- Hansch, C.; Leo, A.J. Substituent constants
for Correlation Analysis in Chemistry and Biology,
Wiley: New York, 1979.
|
See Comparison with pION Expt (from AAPS '97 poster)
|
