Hydrogen-Bonding Capacity and Brain Penetration
Brain penetration has been reported to correlate with ?log P, defined as log P (octan-1-ol/H2O) – log P (alkane/H2O). Another recent development, describing log P as the Sum of a cavity or volume contribution and H-bonding capability, the latter expressed by ?solvent values, prompted us to...
| Main Authors: | , |
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| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
1992-07-01
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| Series: | CHIMIA |
| Online Access: | https://www.chimia.ch/chimia/article/view/2150 |
| _version_ | 1818294361174048768 |
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| author | Han van de Waterbeemd Manfred Kansy |
| author_facet | Han van de Waterbeemd Manfred Kansy |
| author_sort | Han van de Waterbeemd |
| collection | DOAJ |
| description |
Brain penetration has been reported to correlate with ?log P, defined as log P (octan-1-ol/H2O) – log P (alkane/H2O). Another recent development, describing log P as the Sum of a cavity or volume contribution and H-bonding capability, the latter expressed
by ?solvent values, prompted us to reinvestigate the properties accounting for brain penetration. It was found that ?alkane and the hydrophilic part of the van der Waals surface both correlate well with brain uptake. These findings offer
new opportunities for the design of compounds which either should or should not be active at sites located in the brain.
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| first_indexed | 2024-12-13T03:30:31Z |
| format | Article |
| id | doaj.art-0cb631d8c216448abf5de7970efb8aee |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-12-13T03:30:31Z |
| publishDate | 1992-07-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-0cb631d8c216448abf5de7970efb8aee2022-12-22T00:01:10ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24241992-07-01467-8Hydrogen-Bonding Capacity and Brain PenetrationHan van de WaterbeemdManfred Kansy Brain penetration has been reported to correlate with ?log P, defined as log P (octan-1-ol/H2O) – log P (alkane/H2O). Another recent development, describing log P as the Sum of a cavity or volume contribution and H-bonding capability, the latter expressed by ?solvent values, prompted us to reinvestigate the properties accounting for brain penetration. It was found that ?alkane and the hydrophilic part of the van der Waals surface both correlate well with brain uptake. These findings offer new opportunities for the design of compounds which either should or should not be active at sites located in the brain. https://www.chimia.ch/chimia/article/view/2150 |
| spellingShingle | Han van de Waterbeemd Manfred Kansy Hydrogen-Bonding Capacity and Brain Penetration CHIMIA |
| title | Hydrogen-Bonding Capacity and Brain Penetration |
| title_full | Hydrogen-Bonding Capacity and Brain Penetration |
| title_fullStr | Hydrogen-Bonding Capacity and Brain Penetration |
| title_full_unstemmed | Hydrogen-Bonding Capacity and Brain Penetration |
| title_short | Hydrogen-Bonding Capacity and Brain Penetration |
| title_sort | hydrogen bonding capacity and brain penetration |
| url | https://www.chimia.ch/chimia/article/view/2150 |
| work_keys_str_mv | AT hanvandewaterbeemd hydrogenbondingcapacityandbrainpenetration AT manfredkansy hydrogenbondingcapacityandbrainpenetration |