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Titolo:
Selecting the right compounds for screening: does Lipinski's Rule of 5 forpharmaceuticals apply to agrochemicals?
Autore:
Tice, CM;
Indirizzi:
Rohm & Haas Co, Spring House, PA 19477 USA Rohm & Haas Co Spring House PAUSA 19477 s Co, Spring House, PA 19477 USA
Titolo Testata:
PEST MANAGEMENT SCIENCE
fascicolo: 1, volume: 57, anno: 2001,
pagine: 3 - 16
SICI:
1526-498X(200101)57:1<3:STRCFS>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
ATOMIC PHYSICOCHEMICAL PARAMETERS; DIRECTED QUANTITATIVE STRUCTURE; MOLECULAR-SURFACE AREA; PHLOEM-SYSTEMIC PESTICIDES; OCTANOL-WATER PARTITION; INTESTINAL-ABSORPTION; TRANSPORT PHENOMENA; RAPID CALCULATION; DRUG DISCOVERY; FOLIAR UPTAKE;
Keywords:
herbicide; insecticide; combinatorial chemistry; library design; transport;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Agriculture,Biology & Environmental Sciences
Citazioni:
58
Recensione:
Indirizzi per estratti:
Indirizzo: Tice, CM Rohm & Haas Co, 727 Norristown Rd, Spring House, PA 19477 USA Rohm & Haas Co 727 Norristown Rd Spring House PA USA 19477 77 USA
Citazione:
C.M. Tice, "Selecting the right compounds for screening: does Lipinski's Rule of 5 forpharmaceuticals apply to agrochemicals?", PEST MAN SC, 57(1), 2001, pp. 3-16

Abstract

Large numbers of compounds are now available through combinatorial chemistry and from compound vendors to screen for lead-level agrochemical activity. The likelihood that compounds with whole-organism activity will be discovered can be increased if compounds with physicochemical parameters consistent with transport to the target site are selected for screening. Certain ranges of simple parameters (molecular mass, log P, hydrogen-bond donors and accepters, rotatable bonds) have been correlated with oral bioavailability of drugs. The distribution of these parameters for commercial insecticides and post-emergence herbicides was examined and ranges consistent with whole-organism activity are proposed for the two classes of agrochemical. The most significant difference identified between drugs and these two classes ofagrochemicals was the lower numbers of hydrogen-bond donors allowed in thelatter cases. The frequency with which certain functional groups occur in drugs and agrochemicals was also compared. (C) 2001 Society of Chemical Industry.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/04/20 alle ore 02:51:09