Table 1 Molecular properties and conditions used to determine compound subsets
From: SANCDB: an update on South African natural compounds and their readily available analogs
Molecular properties | Conditions |
|---|---|
Drug-like | MW ≤ 500 & MW ≥ 150 & logP ≤ 5 & nHD ≤ 5 & nHA ≤ 10 |
Extended drug-like | Druglike & nRot ≤ 7 & TPSA < 150 |
Lead-like | MW ≥ 250 & MW ≤ 350 & nRot ≤ 7 & logP ≤ 3.5 |
Fragment-like | nHA ≥ 3 & MW ≤ 300 & nHD ≤ 3 & logP ≤ 3 |
PPI-like | nRing ≥ 4 & MW > 400 & nHA > 4 & logP > 4 |