Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| March 10th, 2011 |
42 |
No
|
Other Names:
12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione; 12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione; alpha-Ergocryptine
511-09-1; Ergocryptine-alpha; Prestwick_1063
BRD-K74212935-001-03-1
C32H41N5O5.C4H6O6; Ergocryptine, tartrate; Ergokryptine tartrate; LS-64297; ergocryptine tartrate, (5'alpha)-isomer
C32H41N5O5.CH4O3S; ECR; Ergocryptine mesylate; Ergocryptine methanesulfonate; Ergocryptine methanesulphonate; Ergocryptine, monomethanesulfonate (salt); Ergokryptine methanesulfonate; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylp
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)
|
2.67 |
6.64 |
-17.97 |
3 |
10 |
0 |
118 |
575.71 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.67 |
7.34 |
-51.62 |
2 |
10 |
-1 |
121 |
574.702 |
5 |
↓
|
No pre-computed analogs available. Try a structural similarity search.
