Physical property space

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Commonly used

  • frag-like:
  • lead-like:
  • drug-like:

Property Space

fist demintion is molecular weight (rows).

second demintion is the xlogp (columns).

A B C D E F G H I J K
<-1 -1 - 0 0 - 1 1 - 2 2 - 2.5 2.5 - 3 3 - 3.5 3.5 - 4 4 - 4.5 4.5 - 5 > 5
A < 200 AA AB AC AD AE AF AG AH AI AJ AK
B 200 - 250 BA BB BC BD BE BF BG BH BI BJ BK
C 250 - 300 CA CB CC CD CE CF CG CH CI CJ CK
D 300 - 325 DA DB DC DD DE DF DG DH DI DJ DK
E 325 and 350 EA EB EC ED EE EF EG EH EI EJ EK
F 350 and 375 FA FB FC FD FE FF FG FH FI FJ FK
G 375 and 400 GA GB GC GD GE GF GG GH GI GJ GK
H 400 and 425 HA HB HC HD HE HF HG HH HI HJ HK
I 425 and 450 IA IB IC ID IE IF IG IH II IJ IK
J 450 and 500 JA JB JC JD JE JF JG JH JI JJ JK
K > 500 KA KB KC KD KE KF KG KH KI KJ KK

Secondary axes

  • Third: ph_mod_fk # 0 = ref, gs, ph 7.4 ; 1 = mid, gs, additional, ph 7 - 8 # 2 = lo, gs, ph 6.4 ish ; 3 = hi, gs, ph 8.4 ish ; 4 = hei; 5 = covalent
  • fourth: A - "clean", B weakly reactive # C strong nucleophile, D strong electrophile, E = other/unknown problems(e.g. suspected aggregator).
  • fifth ABC - in stock - D on demand E boutique F not for sale
  • sixth - charge # A <= -2 ; B = -1 ; C = 0 ; D = +1 ; E = >= 2