Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
February 2nd, 2006 |
13 |
Yes
|
Popular Name:
2,3-dihydroxy-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-3-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-5-propan-2-yl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one; nsc73300
2,3-dihydroxy-6-propan-2-yl-cycl…
Find On:
PubMed —
Wikipedia —
Google
Download:
MOL2
SDF
SMILES
Flexibase
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)
|
1.58 |
3.83 |
-46.25 |
1 |
3 |
-1 |
60 |
179.195 |
1 |
↓
|
Ref
Reference (pH 7)
|
1.58 |
3.75 |
-48.81 |
1 |
3 |
-1 |
60 |
179.195 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.58 |
4.63 |
-141.94 |
0 |
3 |
-2 |
63 |
178.187 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.63 |
-141.7 |
0 |
3 |
-2 |
63 |
178.187 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.82 |
-46.11 |
1 |
3 |
-1 |
60 |
179.195 |
1 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
RNH1-1-E |
Ribonuclease H1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
600 |
0.67 |
Binding ≤ 10μM
|
Q06347-1-V |
Reverse Transcriptase (cluster #1 Of 1), Viral |
Viruses |
250 |
0.71 |
Binding ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.