|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.34 |
11.24 |
-28.04 |
4 |
12 |
0 |
149 |
628.73 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.25 |
12.02 |
-44.43 |
3 |
10 |
1 |
105 |
645.821 |
12 |
↓
|
Hi
High (pH 8-9.5)
|
4.25 |
11.41 |
-16.23 |
2 |
10 |
0 |
104 |
644.813 |
12 |
↓
|
Mid
Mid (pH 6-8)
|
4.25 |
14.29 |
-87.92 |
4 |
10 |
2 |
106 |
646.829 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.00 |
8.82 |
-58.09 |
3 |
9 |
1 |
110 |
582.743 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
4.00 |
6.65 |
-14.1 |
2 |
9 |
0 |
108 |
581.735 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.90 |
5.2 |
-18.65 |
2 |
10 |
0 |
133 |
615.774 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.90 |
5.58 |
-51.73 |
1 |
10 |
-1 |
135 |
614.766 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.01 |
7.02 |
-16.62 |
2 |
9 |
0 |
116 |
620.09 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.19 |
7.37 |
-26.75 |
3 |
12 |
0 |
154 |
613.737 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.69 |
9.02 |
-67.93 |
2 |
8 |
0 |
102 |
558.528 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
8.84 |
-65.8 |
3 |
8 |
1 |
100 |
559.536 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
6.6 |
-56.19 |
1 |
8 |
-1 |
101 |
557.52 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.27 |
11.02 |
-74.51 |
4 |
10 |
1 |
114 |
575.686 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.27 |
8.83 |
-24.2 |
3 |
10 |
0 |
113 |
574.678 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.71 |
11.73 |
-58.57 |
3 |
7 |
1 |
83 |
604.612 |
11 |
↓
|
Mid
Mid (pH 6-8)
|
4.71 |
9.76 |
-12.8 |
2 |
7 |
0 |
82 |
603.604 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.74 |
12.95 |
-62.38 |
3 |
8 |
1 |
100 |
628.815 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.74 |
11.02 |
-61.89 |
1 |
8 |
-1 |
101 |
626.799 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.74 |
10.98 |
-15.82 |
2 |
8 |
0 |
99 |
627.807 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.36 |
5.75 |
-23.73 |
4 |
11 |
0 |
132 |
555.676 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.73 |
4.32 |
-27.24 |
3 |
12 |
0 |
147 |
630.745 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.22 |
8.82 |
-29.89 |
4 |
12 |
0 |
142 |
603.676 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.51 |
6.23 |
-21.39 |
2 |
11 |
0 |
143 |
631.773 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
6.13 |
-62.45 |
1 |
11 |
-1 |
145 |
630.765 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.74 |
3.71 |
-67.98 |
1 |
12 |
-1 |
153 |
610.76 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
1.74 |
3.62 |
-26.92 |
2 |
12 |
0 |
151 |
611.768 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.99 |
9.78 |
-59.36 |
3 |
8 |
1 |
100 |
576.755 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.99 |
7.64 |
-13.2 |
2 |
8 |
0 |
99 |
575.747 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.99 |
9.81 |
-67.84 |
2 |
8 |
0 |
102 |
575.747 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.98 |
10.08 |
-57.22 |
4 |
9 |
1 |
108 |
600.662 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.98 |
8.13 |
-15.56 |
3 |
9 |
0 |
107 |
599.654 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.13 |
10.92 |
-85.36 |
3 |
9 |
0 |
123 |
523.63 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
8.94 |
-60.02 |
2 |
9 |
-1 |
122 |
522.622 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.75 |
7.44 |
-20.48 |
4 |
10 |
0 |
123 |
593.647 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.77 |
8.56 |
-18.66 |
3 |
9 |
0 |
111 |
564.605 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.40 |
5.88 |
-20 |
2 |
10 |
0 |
133 |
607.776 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.40 |
6.08 |
-59.96 |
1 |
10 |
-1 |
135 |
606.768 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.61 |
14.15 |
-54.13 |
3 |
7 |
1 |
83 |
612.713 |
11 |
↓
|
Hi
High (pH 8-9.5)
|
5.61 |
12.18 |
-13.47 |
2 |
7 |
0 |
82 |
611.705 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.38 |
11.06 |
-49.96 |
4 |
8 |
1 |
95 |
531.677 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.38 |
9.12 |
-13.51 |
3 |
8 |
0 |
94 |
530.669 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.98 |
13.02 |
-55.09 |
3 |
8 |
1 |
93 |
572.726 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
4.98 |
11.03 |
-12.85 |
2 |
8 |
0 |
91 |
571.718 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.28 |
10.42 |
-65.49 |
3 |
10 |
1 |
119 |
610.753 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.28 |
8.59 |
-20.15 |
2 |
10 |
0 |
118 |
609.745 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.64 |
10.11 |
-72.15 |
3 |
11 |
1 |
127 |
591.52 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
7.93 |
-27.01 |
2 |
11 |
0 |
126 |
590.512 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.38 |
9.78 |
-30.79 |
4 |
11 |
0 |
132 |
589.693 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.98 |
3.64 |
-17.21 |
3 |
11 |
0 |
124 |
547.697 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
5.91 |
-48.12 |
4 |
11 |
1 |
125 |
548.705 |
9 |
↓
|
|