Type:
---AlogP:
4.20Polar Surface Area:
26.02HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.45DETAILS
ALA5275657Name:
7-methyl-2,6-bis((2-(piperidin-1-yl)ethyl)thio)-7H-purineMol. Formula:
C20H32N6S2M.W.:
420.65Type:
---AlogP:
3.52Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.37DETAILS
Type:
---AlogP:
5.90Polar Surface Area:
96.08HBA:
8HBD:
1#RO5 Violations:
2#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.16DETAILS
ALA5206595Name:
7-methyl-2,6-bis((4-(pyrrolidin-1-yl)but-2-yn-1-yl)thio)-7H-purineMol. Formula:
C22H28N6S2M.W.:
440.64Type:
---AlogP:
2.75Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.30DETAILS
Type:
---AlogP:
5.91Polar Surface Area:
105.31HBA:
9HBD:
1#RO5 Violations:
2#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.15DETAILS-
Type:
---AlogP:
8.84Polar Surface Area:
96.08HBA:
8HBD:
1#RO5 Violations:
2#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.11DETAILS -
Type:
---AlogP:
8.84Polar Surface Area:
96.08HBA:
8HBD:
1#RO5 Violations:
2#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.11DETAILS -
Type:
---AlogP:
3.89Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.22DETAILS - ALA5200730
Name:
7-methyl-2,6-bis((4-(piperidin-1-yl)but-2-yn-1-yl)thio)-7H-purineMol. Formula:
C24H32N6S2M.W.:
468.70Type:
---AlogP:
3.53Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.28DETAILS -
Type:
---AlogP:
6.56Polar Surface Area:
105.31HBA:
9HBD:
1#RO5 Violations:
2#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.13DETAILS -
Type:
---AlogP:
7.69Polar Surface Area:
96.08HBA:
8HBD:
1#RO5 Violations:
2#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.12DETAILS - ALA5195718
Name:
3,7-dimethyl-8-((4-morpholinobut-2-yn-1-yl)thio)-1H-purine-2,6(3H,7H)-dioneMol. Formula:
C15H19N5O3SM.W.:
349.42Type:
---AlogP:
-0.61Polar Surface Area:
85.15HBA:
8HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.59DETAILS -
Type:
---AlogP:
1.87Polar Surface Area:
68.54HBA:
10HBD:
---#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.25DETAILS -
Type:
---AlogP:
0.40Polar Surface Area:
75.92HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.63DETAILS - ALA5191949
Name:
2-chloro-7-methyl-6,8-bis((4-(piperidin-1-yl)but-2-yn-1-yl)thio)-7H-purineMol. Formula:
C24H31ClN6S2M.W.:
503.14Type:
---AlogP:
4.18Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
1#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.25DETAILS -
Type:
---AlogP:
9.35Polar Surface Area:
96.08HBA:
8HBD:
1#RO5 Violations:
2#Rotatable Bonds:
15Passes Ro3:
NQED Weighted:
0.10DETAILS -
Type:
---AlogP:
3.24Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
10Passes Ro3:
NQED Weighted:
0.24DETAILS - ALA5186709
Name:
2-chloro-7-methyl-6,8-bis((4-(pyrrolidin-1-yl)but-2-yn-1-yl)thio)-7H-purineMol. Formula:
C22H27ClN6S2M.W.:
475.09Type:
---AlogP:
3.40Polar Surface Area:
50.08HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.28DETAILS -
Type:
---AlogP:
0.15Polar Surface Area:
75.92HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.64DETAILS -
Type:
---AlogP:
0.54Polar Surface Area:
75.92HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.65DETAILS
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