Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
June 21st, 2011 |
45 |
No
|
Popular Name:
(5R,5aR,8aS,9S)-9-[4-(4-fluorobenzoyl)anilino]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-is
(5R,5aR,8aS,9S)-9-[4-(4-fluorobe…
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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 |
13.32 |
-21.51 |
1 |
9 |
0 |
102 |
611.622 |
8 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80390-1-O |
PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other |
Other |
6700 |
0.16 |
Functional ≤ 10μM
|
Z81335-2-O |
HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
6200 |
0.16 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.