|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8128 |
0.40 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8100 |
0.40 |
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 |
Ref
Reference (pH 7)
|
0.82 |
4.37 |
-112.3 |
1 |
6 |
-2 |
109 |
267.262 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6000 |
0.41 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9400 |
0.39 |
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 |
Ref
Reference (pH 7)
|
-0.59 |
1.97 |
-124.27 |
3 |
7 |
-1 |
126 |
269.258 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
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)
|
6.73 |
12.27 |
-52.74 |
1 |
3 |
-1 |
60 |
455.703 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.73 |
10.3 |
-5.37 |
2 |
3 |
0 |
58 |
456.711 |
1 |
↓
|
|
|
Analogs
-
3978828
-
-
3978829
-
-
4273370
-
-
4273371
-
-
4273372
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 19 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DHI1-2-E |
11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1900 |
0.24 |
Binding ≤ 10μM
|
DPOLB-2-E |
DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8500 |
0.22 |
Binding ≤ 10μM
|
PA21B-3-E |
Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2900 |
0.23 |
Binding ≤ 10μM
|
PA2A-1-E |
Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
PA2GA-3-E |
Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PA2GD-2-E |
Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
PA2GE-2-E |
Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PA2GF-2-E |
Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PTN1-3-E |
Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
3900 |
0.23 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6700 |
0.22 |
Binding ≤ 10μM |
PYGM-1-E |
Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9000 |
0.21 |
Binding ≤ 10μM |
Q7T3S7-1-E |
Phospholipase A2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
GPBAR-2-E |
G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1430 |
0.25 |
Functional ≤ 10μM
|
NR1H4-2-E |
Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50418-4-O |
Trypanosoma Brucei (cluster #4 Of 6), Other |
Other |
4000 |
0.23 |
Functional ≤ 10μM
|
Z50420-3-O |
Trypanosoma Brucei Brucei (cluster #3 Of 7), Other |
Other |
2200 |
0.24 |
Functional ≤ 10μM
|
Z50466-5-O |
Trypanosoma Cruzi (cluster #5 Of 8), Other |
Other |
4000 |
0.23 |
Functional ≤ 10μM
|
Z50472-2-O |
Toxoplasma Gondii (cluster #2 Of 4), Other |
Other |
1000 |
0.25 |
Functional ≤ 10μM
|
Z50607-8-O |
Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other |
Other |
1800 |
0.24 |
Functional ≤ 10μM
|
Z80897-2-O |
H9 (T-lymphoid Cells) (cluster #2 Of 2), Other |
Other |
4400 |
0.23 |
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)
|
6.79 |
12.05 |
-49.78 |
1 |
3 |
-1 |
60 |
455.703 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.79 |
10.29 |
-5.45 |
2 |
3 |
0 |
58 |
456.711 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DUS3-1-E |
Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4000 |
0.22 |
Binding ≤ 10μM
|
PP1A-2-E |
Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8100 |
0.21 |
Binding ≤ 10μM
|
PP1G-2-E |
Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8100 |
0.21 |
Binding ≤ 10μM
|
PPAC-1-E |
Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3100 |
0.23 |
Binding ≤ 10μM
|
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4800 |
0.22 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9900 |
0.21 |
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 |
Ref
Reference (pH 7)
|
-3.75 |
0.27 |
-98.84 |
3 |
12 |
-2 |
188 |
510.55 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
-3.75 |
0.34 |
-185.53 |
2 |
12 |
-3 |
190 |
509.542 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
-3.75 |
0.34 |
-189.06 |
2 |
12 |
-3 |
190 |
509.542 |
8 |
↓
|
|
|
Analogs
-
2168323
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PPAC-1-E |
Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5600 |
0.23 |
Binding ≤ 10μM
|
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1600 |
0.25 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1300 |
0.26 |
Binding ≤ 10μM
|
PTPRB-1-E |
Receptor-type Tyrosine-protein Phosphatase Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
400 |
0.28 |
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 |
Ref
Reference (pH 7)
|
4.71 |
12.08 |
-55.76 |
0 |
6 |
-1 |
88 |
444.488 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
35 |
0.29 |
Binding ≤ 10μM
|
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
35 |
0.29 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
25 |
0.30 |
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 |
Ref
Reference (pH 7)
|
3.12 |
3 |
-58.35 |
2 |
9 |
-1 |
144 |
523.616 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.12 |
3.19 |
-78.67 |
3 |
9 |
0 |
146 |
524.624 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-2-E |
Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
120 |
0.48 |
Binding ≤ 10μM
|
PTN2-3-E |
T-cell Protein-tyrosine Phosphatase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
120 |
0.48 |
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 |
Ref
Reference (pH 7)
|
2.93 |
6.81 |
-133.92 |
0 |
4 |
-2 |
87 |
360.05 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.93 |
5.66 |
-48.69 |
1 |
4 |
-1 |
84 |
361.058 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-3-E |
Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5320 |
0.22 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5630 |
0.22 |
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 |
Ref
Reference (pH 7)
|
6.54 |
14.58 |
-52.43 |
0 |
3 |
-1 |
57 |
453.687 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.54 |
12.61 |
-7.5 |
1 |
3 |
0 |
54 |
454.695 |
1 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.32 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.31 |
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 |
Ref
Reference (pH 7)
|
5.19 |
10.46 |
-131.2 |
1 |
9 |
-2 |
139 |
607.504 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1650 |
0.23 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5990 |
0.21 |
Binding ≤ 10μM
|
PYGM-1-E |
Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.20 |
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 |
Ref
Reference (pH 7)
|
7.17 |
13.92 |
-54.4 |
1 |
4 |
-1 |
69 |
477.713 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
7.17 |
14.08 |
-75.61 |
2 |
4 |
0 |
70 |
478.721 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2600 |
0.22 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8440 |
0.20 |
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 |
Ref
Reference (pH 7)
|
7.28 |
14.93 |
-54.88 |
0 |
4 |
-1 |
66 |
478.697 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
7.28 |
12.97 |
-9.02 |
1 |
4 |
0 |
63 |
479.705 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4100 |
0.38 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9200 |
0.35 |
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 |
Ref
Reference (pH 7)
|
3.01 |
7.49 |
-127.92 |
0 |
5 |
-2 |
89 |
306.32 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
140 |
0.27 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
150 |
0.27 |
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 |
Ref
Reference (pH 7)
|
2.79 |
4.39 |
-20.52 |
3 |
10 |
0 |
141 |
525.612 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3200 |
0.23 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7000 |
0.21 |
Binding ≤ 10μM
|
PTPRC-1-E |
Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9700 |
0.21 |
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 |
Ref
Reference (pH 7)
|
5.79 |
1.39 |
-62.88 |
1 |
6 |
-1 |
95 |
470.526 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-1-E |
Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4100 |
0.28 |
Binding ≤ 10μM
|
PTN2-1-E |
T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5300 |
0.27 |
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 |
Ref
Reference (pH 7)
|
3.49 |
10.46 |
-43.8 |
0 |
7 |
-1 |
100 |
421.863 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.49 |
9.46 |
-12.69 |
1 |
7 |
0 |
97 |
422.871 |
4 |
↓
|
|