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Volumn 49, Issue 12, 2006, Pages 3674-3681

Computational prediction of oral drug absorption based on absorption rate constants in humans

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLSALICYLIC ACID; ATENOLOL; BUMETANIDE; CAFFEINE; CIMETIDINE; EFLORNITHINE; FAMOTIDINE; FELODIPINE; FUROSEMIDE; HYDROCORTISONE; IBUPROFEN; LAMIVUDINE; NEW DRUG; ONDANSETRON; OXPRENOLOL; PARACETAMOL; PHENAZONE; PINDOLOL; SCOPOLAMINE; SOTALOL; SUMATRIPTAN; TERBUTALINE; THEOPHYLLINE; VALPROIC ACID;

EID: 33745149302     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm051231p     Document Type: Article
Times cited : (71)

References (63)
  • 1
    • 0032979004 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics
    • Norinder, U.; Osterberg, T.; Artursson, P. Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics. Eur. J. Pharm. Sci. 1999, 8, 49-56.
    • (1999) Eur. J. Pharm. Sci. , vol.8 , pp. 49-56
    • Norinder, U.1    Osterberg, T.2    Artursson, P.3
  • 4
    • 0032112107 scopus 로고    scopus 로고
    • Prediction of human intestinal absorption of drug compounds from molecular structure
    • Wessel, M. D.; Jurs, P. C.; Tolan, J. W.; Muskal, S. M. Prediction of human intestinal absorption of drug compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1998, 38, 726-735.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 726-735
    • Wessel, M.D.1    Jurs, P.C.2    Tolan, J.W.3    Muskal, S.M.4
  • 6
    • 0034992583 scopus 로고    scopus 로고
    • Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors
    • Zhao, Y. H.; Le, J.; Abraham, M. H.; Hersey, A.; Eddershaw, P. J.; Luscombe, C. N.; Butina, D.; Beck, G.; Sherborne, B.; Cooper, I.; Platts, J. A. Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors. J. Pharm. Sci. 2001, 90, 749-784.
    • (2001) J. Pharm. Sci. , vol.90 , pp. 749-784
    • Zhao, Y.H.1    Le, J.2    Abraham, M.H.3    Hersey, A.4    Eddershaw, P.J.5    Luscombe, C.N.6    Butina, D.7    Beck, G.8    Sherborne, B.9    Cooper, I.10    Platts, J.A.11
  • 7
    • 0031404654 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics
    • Norinder, U.; Osterberg, T.; Artursson, P. Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics. Pharm. Res. 1997, 14, 1786-1791.
    • (1997) Pharm. Res. , vol.14 , pp. 1786-1791
    • Norinder, U.1    Osterberg, T.2    Artursson, P.3
  • 8
    • 0030914681 scopus 로고    scopus 로고
    • Polar molecular surface properties predict the intestinal absorption of drugs in humans
    • Palm, K.; Stenberg, P.; Luthman, K.; Artursson, P. Polar molecular surface properties predict the intestinal absorption of drugs in humans. Pharm. Res. 1997, 14, 568-571.
    • (1997) Pharm. Res. , vol.14 , pp. 568-571
    • Palm, K.1    Stenberg, P.2    Luthman, K.3    Artursson, P.4
  • 9
    • 0032480901 scopus 로고    scopus 로고
    • Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach
    • Winiwarter, S.; Bonham, N. M.; Ax, F.; Hallberg, A.; Lennernas, H.; Karlen, A. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. J. Med. Chem. 1998, 41, 4939-4949.
    • (1998) J. Med. Chem. , vol.41 , pp. 4939-4949
    • Winiwarter, S.1    Bonham, N.M.2    Ax, F.3    Hallberg, A.4    Lennernas, H.5    Karlen, A.6
  • 11
    • 0033669437 scopus 로고    scopus 로고
    • Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors
    • Osterberg, T.; Norinder, U. Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors. Eur. J. Pharm. Sci. 2001, 12, 327-337.
    • (2001) Eur. J. Pharm. Sci. , vol.12 , pp. 327-337
    • Osterberg, T.1    Norinder, U.2
  • 12
    • 0035913059 scopus 로고    scopus 로고
    • ElogD(oct): A tool for lipophilicity determination in drug discovery. 2. Basic and neutral compounds
    • Lombardo, F.; Shalaeva, M. Y.; Tupper, K. A.; Gao, F. ElogD(oct): a tool for lipophilicity determination in drug discovery. 2. Basic and neutral compounds. J. Med. Chem. 2001, 44, 2490-7.
    • (2001) J. Med. Chem. , vol.44 , pp. 2490-2497
    • Lombardo, F.1    Shalaeva, M.Y.2    Tupper, K.A.3    Gao, F.4
  • 13
    • 0032410164 scopus 로고    scopus 로고
    • Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors
    • van de Waterbeemd, H.; Camenisch, G.; Folkers, G.; Chretien, J. R.; Raevsky, O. A. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug Target 1998, 6, 151-65.
    • (1998) J. Drug Target , vol.6 , pp. 151-165
    • Van De Waterbeemd, H.1    Camenisch, G.2    Folkers, G.3    Chretien, J.R.4    Raevsky, O.A.5
  • 14
    • 0036238280 scopus 로고    scopus 로고
    • A comparative study of artificial membrane permeability assay for high throughput profiling of drug absorption potential
    • Zhu, C.; Jiang, L.; Chen, T. M.; Hwang, K. K. A comparative study of artificial membrane permeability assay for high throughput profiling of drug absorption potential, Eur. J. Med. Chem. 2002, 37, 399-407.
    • (2002) Eur. J. Med. Chem. , vol.37 , pp. 399-407
    • Zhu, C.1    Jiang, L.2    Chen, T.M.3    Hwang, K.K.4
  • 15
    • 0031781430 scopus 로고    scopus 로고
    • Correlating partitioning and caco-2 cell permeability of structurally diverse small molecular weight compounds
    • Yazdanian, M.; Glynn, S. L.; Wright, J. L.; Hawi, A. Correlating partitioning and caco-2 cell permeability of structurally diverse small molecular weight compounds. Pharm. Res. 1998, 15, 1490-4.
    • (1998) Pharm. Res. , vol.15 , pp. 1490-1494
    • Yazdanian, M.1    Glynn, S.L.2    Wright, J.L.3    Hawi, A.4
  • 16
    • 0035107665 scopus 로고    scopus 로고
    • Chromatographic retention of drug molecules on immobilised liposomes prepared from egg phospholipids and from chemically pure phospholipids
    • Osterberg, T.; Svensson, M.; Lundahl, P. Chromatographic retention of drug molecules on immobilised liposomes prepared from egg phospholipids and from chemically pure phospholipids. Eur. J. Pharm. Sci. 2001, 12, 427-39.
    • (2001) Eur. J. Pharm. Sci. , vol.12 , pp. 427-439
    • Osterberg, T.1    Svensson, M.2    Lundahl, P.3
  • 18
    • 33745154943 scopus 로고    scopus 로고
    • Can be found on the World Wide Web
    • Can be found on the World Wide Web (http://www.cerep.fr/users/ pages/downloads/pharmacology.asp).
  • 19
    • 0036891948 scopus 로고    scopus 로고
    • The influence of nonspecific microsomal binding on apparent intrinsic clearance, and its prediction from physicochemical properties
    • Austin, R. P.; Barton, P.; Cockroft, S. L.; Wenlock, M. C.; Riley, R. J. The influence of nonspecific microsomal binding on apparent intrinsic clearance, and its prediction from physicochemical properties. Drug Metab. Dispos. 2002, 30, 1497-503.
    • (2002) Drug Metab. Dispos. , vol.30 , pp. 1497-1503
    • Austin, R.P.1    Barton, P.2    Cockroft, S.L.3    Wenlock, M.C.4    Riley, R.J.5
  • 20
    • 33745156202 scopus 로고    scopus 로고
    • Can be found on the World Wide Web
    • Can be found on the World Wide Web (http://www.acdlabs.com/products/ phys_chem_lab/logd/exp2.html).
  • 21
    • 0037142338 scopus 로고    scopus 로고
    • Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data
    • Lombardo, F.; Obach, R. S.; Shalaeva, M. Y.; Gao, F. Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data. J. Med. Chem. 2002, 45, 2867-76.
    • (2002) J. Med. Chem. , vol.45 , pp. 2867-2876
    • Lombardo, F.1    Obach, R.S.2    Shalaeva, M.Y.3    Gao, F.4
  • 22
    • 0032862119 scopus 로고    scopus 로고
    • Blood-brain barrier properties of human immunodeficiency virus antiretrovirals
    • Yazdanian, M. Blood-brain barrier properties of human immunodeficiency virus antiretrovirals. J. Pharm. Sci. 1999, 88, 950-4.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 950-954
    • Yazdanian, M.1
  • 23
    • 11844274555 scopus 로고    scopus 로고
    • Correlation between lipophilicity and triptan outcomes
    • Pascual, J.; Munoz, P. Correlation between lipophilicity and triptan outcomes. Headache 2005, 45, 3-6.
    • (2005) Headache , vol.45 , pp. 3-6
    • Pascual, J.1    Munoz, P.2
  • 24
    • 17444439689 scopus 로고    scopus 로고
    • Sumatriptan is not the only analgesic used inappropriately
    • Goadsby, P. J. Sumatriptan is not the only analgesic used inappropriately. BMJ 1998, 317, 1016.
    • (1998) BMJ , vol.317 , pp. 1016
    • Goadsby, P.J.1
  • 26
    • 0023707095 scopus 로고
    • Pharmacokinetics of low-dose oral modified release, soluble and intravenous aspirin in man, and effects on platelet function
    • Bochner, F.; Williams, D. B.; Morris, P. M.; Siebert, D. M.; Lloyd, J. V. Pharmacokinetics of low-dose oral modified release, soluble and intravenous aspirin in man, and effects on platelet function. Eur. J. Clin. Pharmacol. 1988, 35, 287-294.
    • (1988) Eur. J. Clin. Pharmacol. , vol.35 , pp. 287-294
    • Bochner, F.1    Williams, D.B.2    Morris, P.M.3    Siebert, D.M.4    Lloyd, J.V.5
  • 27
    • 0020044438 scopus 로고
    • Studies of the different metabolic pathways of antipyrine in man. Oral versus i.v. administration and the influence of urinary collection time
    • Danhof, M.; van Zuilen, A.; Boeijinga, J. K.; Breimer, D. D. Studies of the different metabolic pathways of antipyrine in man. Oral versus i.v. administration and the influence of urinary collection time. Eur. J. Clin. Pharmacol. 1982, 21, 433-441.
    • (1982) Eur. J. Clin. Pharmacol. , vol.21 , pp. 433-441
    • Danhof, M.1    Van Zuilen, A.2    Boeijinga, J.K.3    Breimer, D.D.4
  • 29
    • 0021210958 scopus 로고
    • Pharmacokinetics of bumetanide following intravenous, intramuscular, and oral administrations to normal subjects
    • Holazo, A. A.; Colburn, W. A.; Gustafson, J. H.; Young, R. L.; Parsonnet, M. Pharmacokinetics of bumetanide following intravenous, intramuscular, and oral administrations to normal subjects. J. Pharm. Sci. 1984, 73, 1108-1113.
    • (1984) J. Pharm. Sci. , vol.73 , pp. 1108-1113
    • Holazo, A.A.1    Colburn, W.A.2    Gustafson, J.H.3    Young, R.L.4    Parsonnet, M.5
  • 30
    • 0020683936 scopus 로고
    • The absolute bioavailability of caffeine in man
    • Blanchard, J.; Sawers, S. J. The absolute bioavailability of caffeine in man. Eur. J. Clin. Pharmacol. 1983, 24, 93-98.
    • (1983) Eur. J. Clin. Pharmacol. , vol.24 , pp. 93-98
    • Blanchard, J.1    Sawers, S.J.2
  • 32
    • 0019838777 scopus 로고
    • Kinetics of alpha-difluoromethylornithine: An irreversible inhibitor of ornithine decarboxylase
    • Haegele, K. D.; Alken, R. G.; Grove, J.; Schechter, P. J.; Koch-Weser, J. Kinetics of alpha-difluoromethylornithine: an irreversible inhibitor of ornithine decarboxylase. Clin. Pharmacol. Ther. 1981, 30, 210-217.
    • (1981) Clin. Pharmacol. Ther. , vol.30 , pp. 210-217
    • Haegele, K.D.1    Alken, R.G.2    Grove, J.3    Schechter, P.J.4    Koch-Weser, J.5
  • 34
    • 0023182481 scopus 로고
    • Pharmacokinetic and pharmacodynamic studies of felodipine in healthy subjects after various single, oral and intravenous doses
    • Edgar, B.; Regardh, C. G.; Lundborg, P.; Romare, S.; Nyberg, G.; Ronn, O. Pharmacokinetic and pharmacodynamic studies of felodipine in healthy subjects after various single, oral and intravenous doses. Biopharm. Drug Dispos. 1987, 8, 235-248.
    • (1987) Biopharm. Drug Dispos. , vol.8 , pp. 235-248
    • Edgar, B.1    Regardh, C.G.2    Lundborg, P.3    Romare, S.4    Nyberg, G.5    Ronn, O.6
  • 38
    • 0025121061 scopus 로고
    • Pharmacokinetics and absolute bioavailability of ibuprofen after oral administration of ibuprofen lysine in man
    • Martin, W.; Koselowske, G.; Toberich, H.; Kerkmann, T.; Mangold, B.; Augustin, J. Pharmacokinetics and absolute bioavailability of ibuprofen after oral administration of ibuprofen lysine in man. Biopharm. Drug Dispos. 1990, 11, 265-278.
    • (1990) Biopharm. Drug Dispos. , vol.11 , pp. 265-278
    • Martin, W.1    Koselowske, G.2    Toberich, H.3    Kerkmann, T.4    Mangold, B.5    Augustin, J.6
  • 40
    • 0029591139 scopus 로고
    • Pharmacokinetics, absolute bioavailability, and absorption characteristics of lamivudine
    • Yuen, G. J.; Morris, D. M.; Mydlow, P. K.; Haidar, S.; Hall, S. T.; Hussey, E. K. Pharmacokinetics, absolute bioavailability, and absorption characteristics of lamivudine. J. Clin. Pharmacol. 1995, 35, 1174-1180.
    • (1995) J. Clin. Pharmacol. , vol.35 , pp. 1174-1180
    • Yuen, G.J.1    Morris, D.M.2    Mydlow, P.K.3    Haidar, S.4    Hall, S.T.5    Hussey, E.K.6
  • 41
    • 0028079610 scopus 로고
    • Comparison of the Pharmacokinetics of an ondansetron solution (8 mg) when administered intravenously, orally, to the colon, and to the rectum
    • Hsyu, P. H.; Pritchard, J. F.; Bozigian, H. P.; Lloyd, T. L.; Griffin, R. H.; Shamburek, R.; Krishna, G.; Barr, W. H. Comparison of the Pharmacokinetics of an ondansetron solution (8 mg) when administered intravenously, orally, to the colon, and to the rectum. Pharm. Res. 1994, 11, 156-159.
    • (1994) Pharm. Res. , vol.11 , pp. 156-159
    • Hsyu, P.H.1    Pritchard, J.F.2    Bozigian, H.P.3    Lloyd, T.L.4    Griffin, R.H.5    Shamburek, R.6    Krishna, G.7    Barr, W.H.8
  • 42
    • 0017109440 scopus 로고
    • Pharmacokinetics of oxprenolol in normal subjects
    • Mason, W. D.; Winer, N. Pharmacokinetics of oxprenolol in normal subjects. Clin. Pharmacol. Ther. 1976, 20, 401-412.
    • (1976) Clin. Pharmacol. Ther. , vol.20 , pp. 401-412
    • Mason, W.D.1    Winer, N.2
  • 44
    • 0024362276 scopus 로고
    • Pharmacokinetics and oral bioavailability of scopolamine in normal subjects
    • Putcha, L.; Cintron, N. M.; Tsui, J.; Vanderploeg, J. M.; Kramer, W. G. Pharmacokinetics and oral bioavailability of scopolamine in normal subjects. Pharm. Res. 1989, 6, 481-485.
    • (1989) Pharm. Res. , vol.6 , pp. 481-485
    • Putcha, L.1    Cintron, N.M.2    Tsui, J.3    Vanderploeg, J.M.4    Kramer, W.G.5
  • 45
    • 0031971064 scopus 로고    scopus 로고
    • Absorption kinetics of oral sotalol combined with cisapride and sublingual sotalol in healthy subjects
    • Deneer, V. H.; Lie, A. H. L.; Kingma, J. H.; Proost, J. H.; Kelder, J. C.; Brouwers, J. R. Absorption kinetics of oral sotalol combined with cisapride and sublingual sotalol in healthy subjects. Br. J. Clin. Pharmacol. 1998, 45, 485-490.
    • (1998) Br. J. Clin. Pharmacol. , vol.45 , pp. 485-490
    • Deneer, V.H.1    Lie, A.H.L.2    Kingma, J.H.3    Proost, J.H.4    Kelder, J.C.5    Brouwers, J.R.6
  • 46
    • 0028920836 scopus 로고
    • Single dose pharmacokinetics of Sumatriptan in healthy volunteers
    • Lacey, L. F.; Hussey, E. K.; Fowler, P. A. Single dose pharmacokinetics of Sumatriptan in healthy volunteers. Eur. J. Clin. Pharmacol. 1995, 47, 543-548.
    • (1995) Eur. J. Clin. Pharmacol. , vol.47 , pp. 543-548
    • Lacey, L.F.1    Hussey, E.K.2    Fowler, P.A.3
  • 47
    • 0024532544 scopus 로고
    • Pharmacokinetic evaluation in man of terbutaline given as separate enantiomers and as the racemate
    • Borgstrom, L.; Nyberg, L.; Jonsson, S.; Lindberg, C.; Paulson, J. Pharmacokinetic evaluation in man of terbutaline given as separate enantiomers and as the racemate. Br. J. Clin. Pharmacol. 1989, 27, 49-56.
    • (1989) Br. J. Clin. Pharmacol. , vol.27 , pp. 49-56
    • Borgstrom, L.1    Nyberg, L.2    Jonsson, S.3    Lindberg, C.4    Paulson, J.5
  • 49
    • 0020069485 scopus 로고
    • The pharmacokinetics of valproic acid after oral and parenteral administration in healthy volunteers
    • Nitsche, V.; Mascher, H. The pharmacokinetics of valproic acid after oral and parenteral administration in healthy volunteers. Epilepsia 1982, 23, 153-162.
    • (1982) Epilepsia , vol.23 , pp. 153-162
    • Nitsche, V.1    Mascher, H.2
  • 52
    • 0019856584 scopus 로고
    • Pharmacokinetics of cimetidine after single doses and during continuous treatment
    • Bodemar, G.; Norlander, B.; Walan, A. Pharmacokinetics of cimetidine after single doses and during continuous treatment. Clin. Pharmacokinet. 1981, 6, 306-15.
    • (1981) Clin. Pharmacokinet. , vol.6 , pp. 306-315
    • Bodemar, G.1    Norlander, B.2    Walan, A.3
  • 53
    • 5044219792 scopus 로고    scopus 로고
    • Pharsight Corporation: Mountain View, CA
    • WinNonlin, version 4.0.1; Pharsight Corporation: Mountain View, CA.
    • WinNonlin, Version 4.0.1
  • 54
    • 0043100638 scopus 로고    scopus 로고
    • Advanced Chemistry Development: Toronto, Canada
    • ACD/Labs, version 6.0; Advanced Chemistry Development: Toronto, Canada.
    • ACD/Labs, Version 6.0
  • 55
    • 33745178575 scopus 로고    scopus 로고
    • Advanced Chemistry Development: Toronto, Canada
    • ACD/ChemSketch, version 6.0; Advanced Chemistry Development: Toronto, Canada.
    • ACD/ChemSketch, Version 6.0
  • 56
    • 33745147679 scopus 로고    scopus 로고
    • Tripos Inc.: St Louis, MO
    • SAVOL; Tripos Inc.: St Louis, MO.
    • SAVOL
  • 58
    • 20444473514 scopus 로고    scopus 로고
    • Umetrics AB: Box 7960, SE-907 19 Umeå, Sweden
    • Simca-P, version 10.5; Umetrics AB: Box 7960, SE-907 19 Umeå, Sweden.
    • Simca-P, Version 10.5
  • 59
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 2001, 46, 3-26.
    • (2001) Adv. Drug Delivery Rev. , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 60
    • 0032888376 scopus 로고    scopus 로고
    • A compartmental absorption and transit model for estimating oral drug absorption
    • Yu, L. X.; Amidon, G. L. A compartmental absorption and transit model for estimating oral drug absorption. Int. J. Pharm. 1999, 186, 119-125.
    • (1999) Int. J. Pharm. , vol.186 , pp. 119-125
    • Yu, L.X.1    Amidon, G.L.2
  • 61
    • 33745167460 scopus 로고    scopus 로고
    • Simulations Plus: Lancaster, CA
    • GasfroPlus, version 3.3.0; Simulations Plus: Lancaster, CA.
    • GasfroPlus, Version 3.3.0
  • 62
    • 0032692155 scopus 로고    scopus 로고
    • A comparative bioavailability study of different aspirin formulations using on-line multidimensional chromatography
    • Sagar, K. A.; Smyth, M. R. A comparative bioavailability study of different aspirin formulations using on-line multidimensional chromatography. J. Pharm. Biomed. Anal. 1999, 21, 383-392.
    • (1999) J. Pharm. Biomed. Anal. , vol.21 , pp. 383-392
    • Sagar, K.A.1    Smyth, M.R.2
  • 63
    • 0026795241 scopus 로고
    • Regional jejunal perfusion, a new in vivo approach to study oral drug absorption in man
    • Lennernas, H.; Ahrenstedt, O.; Hallgren, R.; Knutson, L.; Ryde, M.; Paalzow, L. K. Regional jejunal perfusion, a new in vivo approach to study oral drug absorption in man. Pharm. Res. 1992, 9, 1243-51.
    • (1992) Pharm. Res. , vol.9 , pp. 1243-1251
    • Lennernas, H.1    Ahrenstedt, O.2    Hallgren, R.3    Knutson, L.4    Ryde, M.5    Paalzow, L.K.6


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