DOI: 10.1021/jm048980b. Calculating Virtual log Pin the Alkane/Water System (log PNalk) and Its Derived Parameters Δlog PNoct-alkand log DpHalk

Calculating Virtual log Pin the Alkane/Water System (log PNalk) and Its Derived Parameters Δlog PNoct-alkand log DpHalk

10.1021/jm048980b

Crossref journal-article

American Chemical Society (ACS)

Journal of Medicinal Chemistry (316)

Bibliography

Caron, G., & Ermondi, G. (2005). Calculating Virtual logâPin the Alkane/Water System (logâPNalk) and Its Derived Parameters ÎlogâPNoct-alkand logâDpHalk. Journal of Medicinal Chemistry, 48(9), 3269â3279.

Authors 2

Giulia Caron (first)
Giuseppe Ermondi (additional)

References 40 Referenced 47

10.1002/9780470125885.ch5 / Reviews in Computational Chemistry by Carrupt P.A. (1997)
{'key': 'jm048980bb00002/jm048980bb00002_1', 'first-page': '497', 'volume-title': 'Pharmacokinetic Optimization in Drug Research', 'author': 'Duban M. E.', 'year': '2001'} / Pharmacokinetic Optimization in Drug Research by Duban M. E. (2001)
{'key': 'jm048980bb00003/jm048980bb00003_1', 'first-page': '830', 'volume': '3', 'author': 'Caron G.', 'year': '2003', 'journal-title': 'Mini-Rev. Med. Chem.'} / Mini-Rev. Med. Chem. by Caron G. (2003)
10.1007/BF00119860 / J. Comput.-Aided Mol. Des. by Gaillard P. (1994)
10.1023/A:1016024005429 / Pharm. Res. by Testa B. (1996)
10.1016/S0169-409X(96)00423-1 / Adv. Drug Delivery Rev. by Lipinski C. A. (1997)
10.1211/0022357991777164 / J. Pharm. Pharmacol. by Pagliara A. (1999)
{'key': 'jm048980bb00008/jm048980bb00008_1', 'first-page': '335', 'volume': '2', 'author': 'Caron G.', 'year': '1999', 'journal-title': 'Plasma Sources Sci. Technol.'} / Plasma Sources Sci. Technol. by Caron G. (1999)
10.1021/jm00398a028 / J. Med. Chem. by Young R. C. (1988)
10.1016/S0960-894X(01)80274-2 / Bioorg. Med. Chem. Lett. by Chadha H. S. (1994)
10.1021/jm010825z / J. Med. Chem. by Ashwood V. A. (2001)
10.1021/jm001020e / J. Med. Chem. by Wohnsland F. (2001)
{'volume-title': 'Correlations between PAMPA Permeability and log\u2009P', 'year': '2004', 'author': 'Box K. J.', 'key': 'jm048980bb00013/jm048980bb00013_1'} / Correlations between PAMPA Permeability and log P by Box K. J. (2004)
{'key': 'jm048980bb00014/jm048980bb00014_1', 'first-page': '147', 'volume': '36', 'author': 'Wade R. C.', 'year': '1993', 'journal-title': 'J. Med. Chem.'} / J. Med. Chem. by Wade R. C. (1993)
{'key': 'jm048980bb00015/jm048980bb00015_1', 'first-page': '156', 'volume': '36', 'author': 'Wade R. C.', 'year': '1993', 'journal-title': 'J. Med. Chem.'} / J. Med. Chem. by Wade R. C. (1993)
10.1021/jm00145a002 / J. Med. Chem. by Goodford P. J (1985)
10.1021/jm00125a026 / J. Med. Chem. by Boobbyer D. N. A. (1989)
10.1021/jm990968+ / J. Med. Chem. by Crivori P. (2000)
10.1016/S0928-0987(00)00162-7 / Eur. J. Pharm. Sci. by Cruciani G. (2000)
{'volume-title': 'Molecular fields in quantitative structure−permeation relationships:\u2009 The VolSurf approach. J. Mol. Struct.:\u2009 THEOCHEM', 'year': '2000', 'author': 'Cruciani G.', 'key': 'jm048980bb00020/jm048980bb00020_1'} / Molecular fields in quantitative structure−permeation relationships: The VolSurf approach. J. Mol. Struct.: THEOCHEM by Cruciani G. (2000)
{'key': 'jm048980bb00021/jm048980bb00021_1', 'first-page': '337', 'volume-title': 'Lipophilicity in Drug Action and Toxicology', 'author': 'Abraham M. H.', 'year': '1996'} / Lipophilicity in Drug Action and Toxicology by Abraham M. H. (1996)
10.1002/jps.2600800807 / J. Pharm. Sci. by El Tayar N. (1991)
10.1023/A:1016056018517 / Pharm. Res. by Caron G. (1996)
10.1002/hlca.19970800210 / Helv. Chim. Acta by Caron G. (1997)
{'key': 'jm048980bb00025/jm048980bb00025_1', 'first-page': '1100', 'volume': '83', 'author': 'Abraham M. H.', 'year': '1994', 'journal-title': 'J. Pharm. Sci.'} / J. Pharm. Sci. by Abraham M. H. (1994)
{'key': 'jm048980bb00026/jm048980bb00026_1', 'first-page': '384', 'volume': '2', 'author': 'Laak A. M.', 'year': '1994', 'journal-title': 'Eur. J. Pharm. Sci.'} / Eur. J. Pharm. Sci. by Laak A. M. (1994)
10.1002/jps.2600800807 / J. Pharm. Sci. by El Tayar N. (1991)
10.1021/jm9704311 / J. Med. Chem. by Pagliara A. (1998)
Avdeef, A.Absorption and Drug Development. Solubility, Permeability,and Charge State; John Wiley & Sons: New York, 2003; pp 116−246. (10.1002/047145026X.ch7)
{'volume-title': 'version 2.0', 'year': '2004', 'author': 'Absolv', 'key': 'jm048980bb00030/jm048980bb00030_1'} / version 2.0 by Absolv (2004)
10.1021/ci990427t / J. Chem. Inf. Comput. Sci. by Platts J. A. (2000)
10.1021/ci980339t / J. Chem. Inf. Comput. Sci. by Platts J. A. (1999)
{'volume-title': 'version 10.0.2.0', 'year': '2003', 'key': 'jm048980bb00033/jm048980bb00033_1'} / version 10.0.2.0 (2003)
10.1016/j.bmc.2004.09.004 / Bioorg. Med. Chem. by Caron G. (2004)
10.1023/A:1012188625088 / Pharm. Res. by Palm K. (1997)
{'key': 'jm048980bb00036/jm048980bb00036_1', 'first-page': '535', 'volume': '19', 'author': 'Rey S.', 'year': '2001', 'journal-title': 'J. Mol. Graphics'} / J. Mol. Graphics by Rey S. (2001)
{'key': 'jm048980bb00037/jm048980bb00037_1', 'first-page': '538', 'volume-title': 'Pharmacokinetic Optimization in Drug Research', 'author': 'Caron G.', 'year': '2001'} / Pharmacokinetic Optimization in Drug Research by Caron G. (2001)
{'key': 'jm048980bb00038/jm048980bb00038_1', 'first-page': '854', 'volume': '76', 'author': 'Tsai R. S.', 'year': '1993', 'journal-title': 'Helv. Chim. Acta'} / Helv. Chim. Acta by Tsai R. S. (1993)
{'key': 'jm048980bb00039/jm048980bb00039_1', 'first-page': '3014', 'volume': '101', 'author': 'Qiu D.', 'year': '1997', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Qiu D. (1997)
{'key': 'jm048980bb00040/jm048980bb00040_1', 'first-page': '517', 'volume': '11', 'author': 'Avdeef A.', 'year': '1992', 'journal-title': 'Quant. Struct.−Act. Relat.'} / Quant. Struct.−Act. Relat. by Avdeef A. (1992)

Dates

Type	When
Created	20 years, 3 months ago (April 28, 2005, 12:31 a.m.)
Deposited	7 months, 3 weeks ago (Dec. 31, 2024, 6:16 p.m.)
Indexed	7 months, 3 weeks ago (Dec. 31, 2024, 6:40 p.m.)
Issued	20 years, 4 months ago (April 2, 2005)
Published	20 years, 4 months ago (April 2, 2005)
Published Online	20 years, 4 months ago (April 2, 2005)
Published Print	20 years, 3 months ago (May 1, 2005)

Funders 0

None

BibTeX

@article{Caron_2005, title={Calculating Virtual log Pin the Alkane/Water System (log PNalk) and Its Derived Parameters Δlog PNoct-alkand log DpHalk}, volume={48}, ISSN={1520-4804}, url={http://dx.doi.org/10.1021/jm048980b}, DOI={10.1021/jm048980b}, number={9}, journal={Journal of Medicinal Chemistry}, publisher={American Chemical Society (ACS)}, author={Caron, Giulia and Ermondi, Giuseppe}, year={2005}, month=apr, pages={3269–3279} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        12,
        31
      ]
    ],
    "date-time": "2024-12-31T23:40:24Z",
    "timestamp": 1735688424774,
    "version": "3.32.0"
  },
  "reference-count": 40,
  "publisher": "American Chemical Society (ACS)",
  "issue": "9",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2005,
        5,
        1
      ]
    ]
  },
  "DOI": "10.1021/jm048980b",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        4,
        28
      ]
    ],
    "date-time": "2005-04-28T04:31:50Z",
    "timestamp": 1114662710000
  },
  "page": "3269-3279",
  "source": "Crossref",
  "is-referenced-by-count": 47,
  "title": "Calculating Virtual log\u2009<i>P</i>in the Alkane/Water System (log\u2009<i>P</i><sup>N</sup><sub>a</sub><sub>lk</sub>) and Its Derived Parameters \u0394log\u2009<i>P</i><sup>N</sup><sub>o</sub><sub>ct-alk</sub>and log\u2009<i>D</i><sup>pH</sup><sub>a</sub><sub>lk</sub>",
  "prefix": "10.1021",
  "volume": "48",
  "author": [
    {
      "given": "Giulia",
      "family": "Caron",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Dipartimento di Scienza e Tecnologia del Farmaco, Universit\u00e0 di Torino, Via P. Giuria 9, I-10125 Torino, Italy"
        }
      ]
    },
    {
      "given": "Giuseppe",
      "family": "Ermondi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Dipartimento di Scienza e Tecnologia del Farmaco, Universit\u00e0 di Torino, Via P. Giuria 9, I-10125 Torino, Italy"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2005,
        4,
        2
      ]
    ]
  },
  "reference": [
    {
      "key": "jm048980bb00001/jm048980bb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "315",
      "DOI": "10.1002/9780470125885.ch5",
      "volume-title": "Reviews in Computational Chemistry",
      "volume": "11",
      "author": "Carrupt P.A.",
      "year": "1997"
    },
    {
      "key": "jm048980bb00002/jm048980bb00002_1",
      "first-page": "497",
      "volume-title": "Pharmacokinetic Optimization in Drug Research",
      "author": "Duban M. E.",
      "year": "2001"
    },
    {
      "key": "jm048980bb00003/jm048980bb00003_1",
      "first-page": "830",
      "volume": "3",
      "author": "Caron G.",
      "year": "2003",
      "journal-title": "Mini-Rev. Med. Chem."
    },
    {
      "key": "jm048980bb00004/jm048980bb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "96",
      "DOI": "10.1007/BF00119860",
      "volume": "8",
      "author": "Gaillard P.",
      "year": "1994",
      "journal-title": "J. Comput.-Aided Mol. Des."
    },
    {
      "key": "jm048980bb00005/jm048980bb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1023/A:1016024005429",
      "volume": "13",
      "author": "Testa B.",
      "year": "1996",
      "journal-title": "Pharm. Res."
    },
    {
      "key": "jm048980bb00006/jm048980bb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1016/S0169-409X(96)00423-1",
      "volume": "23",
      "author": "Lipinski C. A.",
      "year": "1997",
      "journal-title": "Adv. Drug Delivery Rev."
    },
    {
      "key": "jm048980bb00007/jm048980bb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "1357",
      "DOI": "10.1211/0022357991777164",
      "volume": "51",
      "author": "Pagliara A.",
      "year": "1999",
      "journal-title": "J. Pharm. Pharmacol."
    },
    {
      "key": "jm048980bb00008/jm048980bb00008_1",
      "first-page": "335",
      "volume": "2",
      "author": "Caron G.",
      "year": "1999",
      "journal-title": "Plasma Sources Sci. Technol."
    },
    {
      "key": "jm048980bb00009/jm048980bb00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "671",
      "DOI": "10.1021/jm00398a028",
      "volume": "31",
      "author": "Young R. C.",
      "year": "1988",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00010/jm048980bb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "2516",
      "DOI": "10.1016/S0960-894X(01)80274-2",
      "volume": "4",
      "author": "Chadha H. S.",
      "year": "1994",
      "journal-title": "Bioorg. Med. Chem. Lett."
    },
    {
      "key": "jm048980bb00011/jm048980bb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "2285",
      "DOI": "10.1021/jm010825z",
      "volume": "44",
      "author": "Ashwood V. A.",
      "year": "2001",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00012/jm048980bb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "930",
      "DOI": "10.1021/jm001020e",
      "volume": "44",
      "author": "Wohnsland F.",
      "year": "2001",
      "journal-title": "J. Med. Chem."
    },
    {
      "volume-title": "Correlations between PAMPA Permeability and log\u2009P",
      "year": "2004",
      "author": "Box K. J.",
      "key": "jm048980bb00013/jm048980bb00013_1"
    },
    {
      "key": "jm048980bb00014/jm048980bb00014_1",
      "first-page": "147",
      "volume": "36",
      "author": "Wade R. C.",
      "year": "1993",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00015/jm048980bb00015_1",
      "first-page": "156",
      "volume": "36",
      "author": "Wade R. C.",
      "year": "1993",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00016/jm048980bb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "857",
      "DOI": "10.1021/jm00145a002",
      "volume": "28",
      "author": "Goodford P. J",
      "year": "1985",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00017/jm048980bb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "1094",
      "DOI": "10.1021/jm00125a026",
      "volume": "32",
      "author": "Boobbyer D. N. A.",
      "year": "1989",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00018/jm048980bb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "2216",
      "DOI": "10.1021/jm990968+",
      "volume": "43",
      "author": "Crivori P.",
      "year": "2000",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00019/jm048980bb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "S39",
      "DOI": "10.1016/S0928-0987(00)00162-7",
      "volume": "11",
      "author": "Cruciani G.",
      "year": "2000",
      "journal-title": "Eur. J. Pharm. Sci."
    },
    {
      "volume-title": "Molecular fields in quantitative structure\u2212permeation relationships:\u2009 The VolSurf approach. J. Mol. Struct.:\u2009 THEOCHEM",
      "year": "2000",
      "author": "Cruciani G.",
      "key": "jm048980bb00020/jm048980bb00020_1"
    },
    {
      "key": "jm048980bb00021/jm048980bb00021_1",
      "first-page": "337",
      "volume-title": "Lipophilicity in Drug Action and Toxicology",
      "author": "Abraham M. H.",
      "year": "1996"
    },
    {
      "key": "jm048980bb00022/jm048980bb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "598",
      "DOI": "10.1002/jps.2600800807",
      "volume": "80",
      "author": "El Tayar N.",
      "year": "1991",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "jm048980bb00023/jm048980bb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "1190",
      "DOI": "10.1023/A:1016056018517",
      "volume": "13",
      "author": "Caron G.",
      "year": "1996",
      "journal-title": "Pharm. Res."
    },
    {
      "key": "jm048980bb00024/jm048980bb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "462",
      "DOI": "10.1002/hlca.19970800210",
      "volume": "80",
      "author": "Caron G.",
      "year": "1997",
      "journal-title": "Helv. Chim. Acta"
    },
    {
      "key": "jm048980bb00025/jm048980bb00025_1",
      "first-page": "1100",
      "volume": "83",
      "author": "Abraham M. H.",
      "year": "1994",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "jm048980bb00026/jm048980bb00026_1",
      "first-page": "384",
      "volume": "2",
      "author": "Laak A. M.",
      "year": "1994",
      "journal-title": "Eur. J. Pharm. Sci."
    },
    {
      "key": "jm048980bb00027/jm048980bb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "749",
      "DOI": "10.1002/jps.2600800807",
      "volume": "80",
      "author": "El Tayar N.",
      "year": "1991",
      "journal-title": "J. Pharm. Sci."
    },
    {
      "key": "jm048980bb00028/jm048980bb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "863",
      "DOI": "10.1021/jm9704311",
      "volume": "41",
      "author": "Pagliara A.",
      "year": "1998",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jm048980bb00029/jm048980bb00029_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Avdeef, A.Absorption and Drug Development. Solubility, Permeability,and Charge State; John Wiley & Sons:\u2009 New York, 2003; pp 116\u2212246.",
      "DOI": "10.1002/047145026X.ch7"
    },
    {
      "volume-title": "version 2.0",
      "year": "2004",
      "author": "Absolv",
      "key": "jm048980bb00030/jm048980bb00030_1"
    },
    {
      "key": "jm048980bb00031/jm048980bb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "80",
      "DOI": "10.1021/ci990427t",
      "volume": "40",
      "author": "Platts J. A.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "jm048980bb00032/jm048980bb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "845",
      "DOI": "10.1021/ci980339t",
      "volume": "39",
      "author": "Platts J. A.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "volume-title": "version 10.0.2.0",
      "year": "2003",
      "key": "jm048980bb00033/jm048980bb00033_1"
    },
    {
      "key": "jm048980bb00034/jm048980bb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "6118",
      "DOI": "10.1016/j.bmc.2004.09.004",
      "volume": "12",
      "author": "Caron G.",
      "year": "2004",
      "journal-title": "Bioorg. Med. Chem."
    },
    {
      "key": "jm048980bb00035/jm048980bb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "571",
      "DOI": "10.1023/A:1012188625088",
      "volume": "14",
      "author": "Palm K.",
      "year": "1997",
      "journal-title": "Pharm. Res."
    },
    {
      "key": "jm048980bb00036/jm048980bb00036_1",
      "first-page": "535",
      "volume": "19",
      "author": "Rey S.",
      "year": "2001",
      "journal-title": "J. Mol. Graphics"
    },
    {
      "key": "jm048980bb00037/jm048980bb00037_1",
      "first-page": "538",
      "volume-title": "Pharmacokinetic Optimization in Drug Research",
      "author": "Caron G.",
      "year": "2001"
    },
    {
      "key": "jm048980bb00038/jm048980bb00038_1",
      "first-page": "854",
      "volume": "76",
      "author": "Tsai R. S.",
      "year": "1993",
      "journal-title": "Helv. Chim. Acta"
    },
    {
      "key": "jm048980bb00039/jm048980bb00039_1",
      "first-page": "3014",
      "volume": "101",
      "author": "Qiu D.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jm048980bb00040/jm048980bb00040_1",
      "first-page": "517",
      "volume": "11",
      "author": "Avdeef A.",
      "year": "1992",
      "journal-title": "Quant. Struct.\u2212Act. Relat."
    }
  ],
  "container-title": "Journal of Medicinal Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jm048980b",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        12,
        31
      ]
    ],
    "date-time": "2024-12-31T23:16:39Z",
    "timestamp": 1735686999000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jm048980b"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2005,
        4,
        2
      ]
    ]
  },
  "references-count": 40,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          2005,
          5,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jm048980b"
  ],
  "URL": "http://dx.doi.org/10.1021/jm048980b",
  "relation": {},
  "ISSN": [
    "0022-2623",
    "1520-4804"
  ],
  "subject": [],
  "container-title-short": "J. Med. Chem.",
  "published": {
    "date-parts": [
      [
        2005,
        4,
        2
      ]
    ]
  }
}