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)
|
1.07 |
1.24 |
-14.16 |
4 |
5 |
0 |
86 |
245.329 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.07 |
1.38 |
-39.33 |
3 |
5 |
-1 |
88 |
244.321 |
3 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80125-4-O |
DU-145 (Prostate Carcinoma) (cluster #4 Of 9), Other |
Other |
8980 |
0.47 |
Functional ≤ 10μM
|
Z81020-4-O |
HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other |
Other |
8980 |
0.47 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.