ALA5195064Name:
(R)-3-((4-benzoylbenzyl)thio)-2-((tert-butoxycarbonyl)amino)propanoic acidMol. Formula:
C22H25NO5SM.W.:
415.51Type:
---AlogP:
4.13Polar Surface Area:
92.70HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.63DETAILS
Type:
Small moleculeAlogP:
1.06Polar Surface Area:
89.79HBA:
4HBD:
4#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.29DETAILS
Type:
Small moleculeAlogP:
4.17Polar Surface Area:
39.44HBA:
3HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.72DETAILS
ALA3741878Name:
N-{4-(Diethylamino)phenyl}-2-(2-{indolin-1-yl)-2-oxoethoxy}benzamideMol. Formula:
C27H29N3O3M.W.:
443.55Type:
Small moleculeAlogP:
4.75Polar Surface Area:
61.88HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.55DETAILS
Type:
Small moleculeAlogP:
14.14Polar Surface Area:
26.30HBA:
2HBD:
---#RO5 Violations:
2#Rotatable Bonds:
21Passes Ro3:
NQED Weighted:
0.07DETAILS-
Type:
Small moleculeAlogP:
13.36Polar Surface Area:
26.30HBA:
2HBD:
---#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.08DETAILS - ALA3353028
Name:
(3beta,5alpha,6alpha,22E)-ergosta-7,22-diene-3,5,6-triol 6-linoleateMol. Formula:
C46H76O4M.W.:
693.11Type:
Small moleculeAlogP:
11.86Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.08DETAILS - ALA3353027
Name:
(3beta,5alpha,6alpha,22E)-ergosta-7,22-diene-3,5,6-triol 6-oleateMol. Formula:
C46H78O4M.W.:
695.13Type:
Small moleculeAlogP:
12.08Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
20Passes Ro3:
NQED Weighted:
0.08DETAILS - ALA3353026
Name:
(3beta,5alpha,6alpha,22E)-ergosta-7,22-diene-3,5,6-triol 6-palmitateMol. Formula:
C44H76O4M.W.:
669.09Type:
Small moleculeAlogP:
11.53Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.08DETAILS - ALA3353025
Name:
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6alpha,9alpha-tetraol 3-linoleateMol. Formula:
C46H76O5M.W.:
709.11Type:
Small moleculeAlogP:
10.98Polar Surface Area:
86.99HBA:
5HBD:
3#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.07DETAILS - ALA3353024
Name:
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6alpha-triol 3-stearateMol. Formula:
C46H80O4M.W.:
697.14Type:
Small moleculeAlogP:
12.31Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
21Passes Ro3:
NQED Weighted:
0.07DETAILS - ALA3353023
Name:
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6alpha-triol 3-linoleateMol. Formula:
C46H76O4M.W.:
693.11Type:
Small moleculeAlogP:
11.86Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
19Passes Ro3:
NQED Weighted:
0.08DETAILS - ALA3353022
Name:
(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta-triol 6-linolenateMol. Formula:
C46H74O4M.W.:
691.09Type:
Small moleculeAlogP:
11.64Polar Surface Area:
66.76HBA:
4HBD:
2#RO5 Violations:
2#Rotatable Bonds:
18Passes Ro3:
NQED Weighted:
0.09DETAILS -
Type:
Small moleculeAlogP:
6.40Polar Surface Area:
130.76HBA:
8HBD:
3#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.15DETAILS -
Type:
Small moleculeAlogP:
6.42Polar Surface Area:
128.99HBA:
9HBD:
2#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.16DETAILS -
Type:
Small moleculeAlogP:
7.87Polar Surface Area:
119.76HBA:
8HBD:
2#RO5 Violations:
2#Rotatable Bonds:
16Passes Ro3:
NQED Weighted:
0.10DETAILS -
Type:
Small moleculeAlogP:
7.00Polar Surface Area:
110.53HBA:
7HBD:
2#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.16DETAILS -
Type:
Small moleculeAlogP:
7.00Polar Surface Area:
110.53HBA:
7HBD:
2#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.16DETAILS -
Type:
Small moleculeAlogP:
6.69Polar Surface Area:
110.53HBA:
7HBD:
2#RO5 Violations:
2#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.17DETAILS -
Type:
Small moleculeAlogP:
6.70Polar Surface Area:
119.76HBA:
8HBD:
2#RO5 Violations:
2#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.15DETAILS
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