|
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)
|
2.38 |
6.13 |
-6.44 |
0 |
3 |
0 |
36 |
267.126 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q5AJ71-4-F |
Carbonic Anhydrase (cluster #4 Of 4), Fungal |
Fungi |
8600 |
0.89 |
Binding ≤ 10μM
|
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 |
|
|
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)
|
2.81 |
3.51 |
-3.76 |
1 |
2 |
0 |
29 |
245.116 |
3 |
↓
|
|
|
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)
|
3.26 |
5.78 |
-4.31 |
0 |
2 |
0 |
26 |
243.1 |
3 |
↓
|
|
|
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)
|
2.35 |
7.23 |
-37.36 |
0 |
3 |
-1 |
64 |
269.049 |
2 |
↓
|
|
|
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 |
-3.75 |
-34.8 |
5 |
3 |
1 |
63 |
77.107 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.98 |
-4.51 |
-40 |
5 |
3 |
1 |
60 |
77.107 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.98 |
-4.39 |
-6.85 |
4 |
3 |
0 |
58 |
76.099 |
2 |
↓
|
|
|
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 |
Hi
High (pH 8-9.5)
|
-0.04 |
4.06 |
-54.8 |
1 |
4 |
-1 |
69 |
137.118 |
2 |
↓
|
|
|
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)
|
1.64 |
4.94 |
-42.71 |
0 |
3 |
-1 |
53 |
227.037 |
2 |
↓
|
|
|
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)
|
4.33 |
12.84 |
-42.86 |
3 |
3 |
1 |
45 |
368.504 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.33 |
13.31 |
-95.88 |
4 |
3 |
2 |
47 |
369.512 |
7 |
↓
|
|
|
Analogs
-
31993089
-
-
31994362
-
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)
|
-0.02 |
2.49 |
-106.56 |
4 |
2 |
2 |
32 |
130.235 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
-0.02 |
2.17 |
-31.69 |
3 |
2 |
1 |
30 |
129.227 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
-0.02 |
0.15 |
-42.15 |
3 |
2 |
1 |
31 |
129.227 |
1 |
↓
|
|
|
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)
|
1.55 |
9.73 |
-53.92 |
0 |
5 |
-1 |
70 |
296.302 |
4 |
↓
|
|
|
Analogs
-
36222597
-
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)
|
0.97 |
5.31 |
-52.1 |
0 |
4 |
-1 |
57 |
175.167 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.97 |
5.76 |
-47.16 |
1 |
4 |
0 |
59 |
176.175 |
2 |
↓
|
|
|
Analogs
-
34370427
-
-
39282108
-
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)
|
3.12 |
1.83 |
-42.31 |
0 |
2 |
-1 |
36 |
218.179 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
3.8 |
-7.2 |
1 |
2 |
0 |
33 |
219.187 |
1 |
↓
|
|
|
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)
|
2.39 |
0.84 |
-44.7 |
0 |
2 |
-1 |
36 |
168.172 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.93 |
2.81 |
-7 |
1 |
2 |
0 |
33 |
169.18 |
0 |
↓
|
|
|
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)
|
3.54 |
1.81 |
-38.75 |
0 |
2 |
-1 |
36 |
219.072 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
3.77 |
-5.38 |
1 |
2 |
0 |
33 |
220.08 |
0 |
↓
|
|
|
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)
|
2.91 |
2.16 |
-37.58 |
0 |
2 |
-1 |
36 |
184.627 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
3.24 |
-6.49 |
1 |
2 |
0 |
33 |
185.635 |
0 |
↓
|
|
|
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)
|
4.04 |
6.91 |
-38.04 |
2 |
4 |
1 |
43 |
263.361 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.04 |
4.68 |
-7.31 |
1 |
4 |
0 |
42 |
262.353 |
4 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)pentane-1,2,3,4,5-pentaol
(1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3…
Find On:
PubMed —
Wikipedia —
Google
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)
|
-4.45 |
-15.94 |
-13.11 |
9 |
10 |
0 |
191 |
300.26 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)pentane-1,2,3,4,5-pentaol
(1R,2R,3S,4R)-1-((2R,3S,4S,5S)-3…
Find On:
PubMed —
Wikipedia —
Google
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)
|
-4.45 |
-15.71 |
-13.8 |
9 |
10 |
0 |
191 |
300.26 |
5 |
↓
|
|
|
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)
|
0.87 |
6.06 |
-30.59 |
3 |
3 |
1 |
45 |
192.217 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.87 |
5.62 |
-10.03 |
2 |
3 |
0 |
44 |
191.209 |
1 |
↓
|
|
|
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)
|
0.57 |
5.75 |
-29.89 |
3 |
3 |
1 |
45 |
174.227 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.57 |
5.32 |
-8.82 |
2 |
3 |
0 |
44 |
173.219 |
1 |
↓
|
|
|
|
|
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 |
|
|
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)
|
7.05 |
14.58 |
-5.84 |
1 |
3 |
0 |
30 |
455.623 |
3 |
↓
|
|
|
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)
|
7.05 |
14.54 |
-3.8 |
1 |
3 |
0 |
30 |
455.623 |
3 |
↓
|
|
|
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)
|
7.05 |
14.61 |
-3.96 |
1 |
3 |
0 |
30 |
455.623 |
3 |
↓
|
|
|
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)
|
7.05 |
14.29 |
-4.23 |
1 |
3 |
0 |
30 |
455.623 |
3 |
↓
|
|
|
Analogs
-
39343584
-
-
39343585
-
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)
|
0.50 |
-1.15 |
-38.42 |
2 |
2 |
0 |
31 |
126.203 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
0.50 |
0.67 |
-34.07 |
3 |
2 |
1 |
29 |
127.211 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
0.50 |
2 |
-108.74 |
4 |
2 |
2 |
33 |
128.219 |
0 |
↓
|
|
|
|
|
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)
|
2.50 |
7.35 |
-7.32 |
0 |
3 |
0 |
43 |
269.094 |
4 |
↓
|
|
|
Analogs
-
38415920
-
-
2581339
-
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)
|
1.40 |
2.65 |
-30.15 |
0 |
3 |
-1 |
64 |
146.125 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.40 |
2.03 |
-13.74 |
1 |
3 |
0 |
61 |
147.133 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z100081-3-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other |
Other |
150 |
0.96 |
Functional ≤ 10μM
|
Z50425-15-O |
Plasmodium Falciparum (cluster #15 Of 22), Other |
Other |
2000 |
0.80 |
Functional ≤ 10μM
|
Z80064-3-O |
CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other |
Other |
1000 |
0.84 |
Functional ≤ 10μM
|
Z80068-2-O |
CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other |
Other |
1000 |
0.84 |
Functional ≤ 10μM
|
Z80125-5-O |
DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other |
Other |
2000 |
0.80 |
Functional ≤ 10μM
|
Z80193-6-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other |
Other |
24 |
1.07 |
Functional ≤ 10μM
|
Z80224-4-O |
MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other |
Other |
5800 |
0.73 |
Functional ≤ 10μM
|
Z80295-4-O |
MT4 (Lymphocytes) (cluster #4 Of 8), Other |
Other |
100 |
0.98 |
Functional ≤ 10μM
|
Z80936-3-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other |
Other |
7 |
1.14 |
Functional ≤ 10μM
|
Z81020-5-O |
HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other |
Other |
8000 |
0.71 |
Functional ≤ 10μM
|
Z81247-5-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other |
Other |
4100 |
0.75 |
Functional ≤ 10μM
|
Z80178-1-O |
J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other |
Other |
3 |
1.19 |
ADME/T ≤ 10μM
|
Z80936-3-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other |
Other |
7 |
1.14 |
ADME/T ≤ 10μM
|
Z81244-2-O |
J774 (Macrophage Cells) (cluster #2 Of 3), Other |
Other |
3 |
1.19 |
ADME/T ≤ 10μM
|
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)
|
-0.39 |
4.06 |
-18.68 |
2 |
4 |
0 |
57 |
152.182 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
0.34 |
3.67 |
-44.86 |
1 |
4 |
-1 |
54 |
151.174 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
0.34 |
3.66 |
-43.68 |
1 |
4 |
-1 |
54 |
151.174 |
0 |
↓
|
|
|
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)
|
0.76 |
5.35 |
-25.14 |
3 |
4 |
1 |
54 |
204.253 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.76 |
4.87 |
-8.95 |
2 |
4 |
0 |
53 |
203.245 |
2 |
↓
|
|
|
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)
|
0.64 |
3.12 |
-18.52 |
4 |
5 |
0 |
92 |
284.315 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.64 |
3.42 |
-58.41 |
5 |
5 |
1 |
94 |
285.323 |
4 |
↓
|
|
|
|
|
|
|
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)
|
1.22 |
1.98 |
-45.63 |
3 |
3 |
1 |
45 |
192.164 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.22 |
0.35 |
-33.62 |
1 |
3 |
-1 |
39 |
190.148 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.22 |
1.72 |
-44.62 |
2 |
3 |
0 |
44 |
191.156 |
1 |
↓
|
|
|
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)
|
0.49 |
2.94 |
-10.23 |
1 |
3 |
0 |
33 |
107.116 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
0.49 |
3.32 |
-28.38 |
2 |
3 |
1 |
34 |
108.124 |
0 |
↓
|
|
|
Analogs
-
43220510
-
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)
|
3.04 |
1.43 |
-41.35 |
0 |
2 |
-1 |
36 |
229.078 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
3.38 |
-6.23 |
1 |
2 |
0 |
33 |
230.086 |
0 |
↓
|
|
|
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 |
Hi
High (pH 8-9.5)
|
0.09 |
1.03 |
-26.9 |
3 |
3 |
1 |
42 |
138.194 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
0.09 |
0.62 |
-6.86 |
2 |
3 |
0 |
41 |
137.186 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
0.09 |
0.61 |
-7.04 |
2 |
3 |
0 |
41 |
137.186 |
0 |
↓
|
|
|
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)
|
-1.47 |
0.91 |
-47.27 |
4 |
3 |
1 |
57 |
177.227 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
-1.47 |
0.56 |
-10.62 |
3 |
3 |
0 |
55 |
176.219 |
0 |
↓
|
|
|
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)
|
-1.47 |
0.91 |
-47.25 |
4 |
3 |
1 |
57 |
177.227 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
-1.47 |
0.83 |
-8.61 |
3 |
3 |
0 |
55 |
176.219 |
0 |
↓
|
|
|
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)
|
0.46 |
1.52 |
-7.23 |
1 |
3 |
0 |
46 |
110.116 |
1 |
↓
|
Ref
Reference (pH 7)
|
0.46 |
1.54 |
-8.03 |
1 |
3 |
0 |
46 |
110.116 |
1 |
↓
|
|
|
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)
|
2.66 |
4.41 |
-30.94 |
0 |
4 |
-1 |
53 |
268.09 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
4.73 |
-6.46 |
1 |
4 |
0 |
55 |
269.098 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.66 |
5.18 |
-34.34 |
2 |
4 |
1 |
56 |
270.106 |
3 |
↓
|
|
|
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)
|
-0.32 |
0.27 |
-43.73 |
3 |
3 |
1 |
45 |
110.14 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
-0.32 |
-1.29 |
-7.06 |
2 |
3 |
0 |
41 |
109.132 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
-0.32 |
-1.21 |
-6.7 |
2 |
3 |
0 |
41 |
109.132 |
0 |
↓
|
|
|
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)
|
-0.34 |
3.74 |
-54.1 |
2 |
4 |
1 |
60 |
172.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.34 |
2.36 |
-9.79 |
1 |
4 |
0 |
55 |
171.196 |
3 |
↓
|
|
|
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)
|
-0.34 |
3.74 |
-54.09 |
2 |
4 |
1 |
60 |
172.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.34 |
2.37 |
-8.75 |
1 |
4 |
0 |
55 |
171.196 |
3 |
↓
|
|
|
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)
|
1.34 |
1.59 |
-11.26 |
1 |
4 |
0 |
54 |
199.011 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.34 |
1.38 |
-35.77 |
0 |
4 |
-1 |
53 |
198.003 |
0 |
↓
|
Lo
Low (pH 4.5-6)
|
1.34 |
1.66 |
-6.49 |
1 |
4 |
0 |
54 |
199.011 |
0 |
↓
|
|
|
Analogs
-
8701129
-
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)
|
1.66 |
4.83 |
-27.68 |
4 |
3 |
1 |
56 |
148.189 |
0 |
↓
|
Ref
Reference (pH 7)
|
1.66 |
4.84 |
-27.63 |
4 |
3 |
1 |
56 |
148.189 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.66 |
4.36 |
-8.56 |
3 |
3 |
0 |
55 |
147.181 |
0 |
↓
|
|