ALA3275635Name:
[24a-Homo-3beta,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrieneMol. Formula:
C28H46O2M.W.:
414.67Type:
Small moleculeAlogP:
7.12Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.44DETAILS
ALA3275634Name:
[24-Nor-9,10-seco-5,7,10-(19)-cholestatriene-3beta,25-diolMol. Formula:
C26H42O2M.W.:
386.62Type:
Small moleculeAlogP:
6.34Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.58DETAILS
ALA3275633Name:
[23,24-Dinor-9,10-seco-5,7,10(19)-cholestatriene-3beta,25-diolMol. Formula:
C25H40O2M.W.:
372.59Type:
Small moleculeAlogP:
5.95Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.64DETAILS
ALA3275632Name:
[22,23,24-Trinor-9,10-seco-5,7,10(19)-cholestatriene-3beta,25-diolMol. Formula:
C24H38O2M.W.:
358.57Type:
Small moleculeAlogP:
5.56Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.69DETAILS
ALA3275631Name:
[20-Methyl-9,10-seco-5,7,10(19)-pregnatriene-3beta,20-diolMol. Formula:
C22H34O2M.W.:
330.51Type:
Small moleculeAlogP:
4.93Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.75DETAILS-
Type:
Small moleculeAlogP:
2.95Polar Surface Area:
77.82HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.75DETAILS -
Type:
Small moleculeAlogP:
6.34Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.58DETAILS -
Type:
Small moleculeAlogP:
6.73Polar Surface Area:
40.46HBA:
2HBD:
2#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.52DETAILS -
Type:
Small moleculeAlogP:
5.31Polar Surface Area:
60.69HBA:
3HBD:
3#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.58DETAILS - ALA2442272
Name:
(E)-5-((5-bromo-1H-indol-3-yl)methylene)-2-iminoimidazolidin-4-oneMol. Formula:
C12H9BrN4OM.W.:
305.13Type:
Small moleculeAlogP:
1.93Polar Surface Area:
80.77HBA:
2HBD:
4#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.61DETAILS -
Type:
UnknownAlogP:
---Polar Surface Area:
---HBA:
---HBD:
---#RO5 Violations:
na#Rotatable Bonds:
---Passes Ro3:
---QED Weighted:
---DETAILS -
Type:
Small moleculeAlogP:
6.52Polar Surface Area:
126.44HBA:
12HBD:
---#RO5 Violations:
3#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.11DETAILS -
Type:
Small moleculeAlogP:
5.77Polar Surface Area:
102.94HBA:
9HBD:
1#RO5 Violations:
2#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.37DETAILS -
Type:
Small moleculeAlogP:
5.68Polar Surface Area:
107.98HBA:
10HBD:
---#RO5 Violations:
2#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.33DETAILS -
Type:
Small moleculeAlogP:
3.49Polar Surface Area:
74.22HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.78DETAILS -
Type:
Small moleculeAlogP:
4.02Polar Surface Area:
36.92HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.54DETAILS -
Type:
Small moleculeAlogP:
2.59Polar Surface Area:
62.94HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.79DETAILS -
Type:
Small moleculeAlogP:
6.02Polar Surface Area:
96.90HBA:
9HBD:
---#RO5 Violations:
2#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.26DETAILS -
Type:
Small moleculeAlogP:
3.95Polar Surface Area:
36.92HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.72DETAILS -
Type:
Small moleculeAlogP:
6.19Polar Surface Area:
161.21HBA:
10HBD:
4#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.17DETAILS
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