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ALA1094801 Name:
Methyl (4S)-(2-Chloro-4-fluorophenyl)-2-(chloromet
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Mol. Formula:
C16H13Cl2FN2O2
M.W.:
355.20
Type:
Small molecule
AlogP:
3.63
Polar Surface Area:
62.12
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.66
DETAILS
CLOSE
ALA1094796 Name:
(S)-Ethyl 5-Cyano-6-methyl-2-propyl-4-quinolin-4-y
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Mol. Formula:
C22H23N3O2
M.W.:
361.45
Type:
Small molecule
AlogP:
4.34
Polar Surface Area:
75.01
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.80
DETAILS
CLOSE
ALA1598680 Name:
2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridi
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Cas Number:
76093-35-1
Mol. Formula:
C26H29N3O6
M.W.:
479.53
Type:
Small molecule
AlogP:
3.68
Polar Surface Area:
111.01
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA4251191 Name:
Floridolide A
Mol. Formula:
C20H28O4
M.W.:
332.44
Type:
Small molecule
AlogP:
4.11
Polar Surface Area:
63.60
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.79
DETAILS
CLOSE
ALA4246908 Name:
Scapanacin D; 15-ethyoxy-cleroda-1,3,5(19)-trien-1
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Mol. Formula:
C22H30O5
M.W.:
374.48
Type:
Small molecule
AlogP:
4.56
Polar Surface Area:
72.83
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA4246780 Name:
Scapanacin B; 15-ethyoxy-cis-cleroda-1,3,13-trien-
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Mol. Formula:
C22H30O5
M.W.:
374.48
Type:
Small molecule
AlogP:
4.25
Polar Surface Area:
72.83
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.70
DETAILS
CLOSE
ALA4243120 Name:
15-hydroxy-16-oxo-15,16H-strictic acid
Mol. Formula:
C20H26O5
M.W.:
346.42
Type:
Small molecule
AlogP:
3.52
Polar Surface Area:
83.83
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.76
DETAILS
CLOSE
ALA4241124 Name:
15-deoxypulic acid
Mol. Formula:
C20H26O4
M.W.:
330.42
Type:
Small molecule
AlogP:
4.20
Polar Surface Area:
63.60
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA4240985 Name:
15-methoxy-16-oxo-15,16H-strictic acid
Mol. Formula:
C21H28O5
M.W.:
360.45
Type:
Small molecule
AlogP:
4.17
Polar Surface Area:
72.83
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.74
DETAILS
CLOSE
Type:
Small molecule
AlogP:
3.74
Polar Surface Area:
85.22
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3350227 Name:
{8-[5-Methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phen
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Mol. Formula:
C27H40IN3O6
M.W.:
629.54
Type:
Small molecule
AlogP:
4.59
Polar Surface Area:
107.77
HBA:
7
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.14
DETAILS
CLOSE
ALA3314413 Name:
N-demethylglypetelotine
Mol. Formula:
C12H14N2OS
M.W.:
234.32
Type:
Small molecule
AlogP:
2.78
Polar Surface Area:
44.89
HBA:
2
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
Y
QED Weighted:
0.86
DETAILS
CLOSE
ALA3314412 Name:
Glypetelotine
Mol. Formula:
C13H16N2OS
M.W.:
248.35
Type:
Small molecule
AlogP:
3.13
Polar Surface Area:
36.10
HBA:
2
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.91
DETAILS
CLOSE
ALA2238469 Name:
(2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyrid
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Mol. Formula:
C33H27NO3
M.W.:
485.58
Type:
Small molecule
AlogP:
7.48
Polar Surface Area:
55.40
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
CLOSE
ALA2237190 Name:
Dimethyl 2,6-dimethyl-4-{3-[2-(4-methylpiperazin-1
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Mol. Formula:
C24H31N3O6
M.W.:
457.53
Type:
Small molecule
AlogP:
1.42
Polar Surface Area:
97.41
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA2237189 Name:
Dimethyl 2,6-dimethyl-4-[3-(2-oxo-2-piperidin-1-yl
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Mol. Formula:
C24H30N2O6
M.W.:
442.51
Type:
Small molecule
AlogP:
2.66
Polar Surface Area:
94.17
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA2237188 Name:
Dimethyl 2,6-dimethyl-4-[3-(2-oxo-2-pyrrolidin-1-y
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Mol. Formula:
C23H28N2O6
M.W.:
428.49
Type:
Small molecule
AlogP:
2.27
Polar Surface Area:
94.17
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA2237187 Name:
Dimethyl 2,6-dimethyl-4-[3-(2-morpholin-4-yl-2-oxo
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Mol. Formula:
C23H28N2O7
M.W.:
444.48
Type:
Small molecule
AlogP:
1.50
Polar Surface Area:
103.40
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.66
DETAILS
CLOSE
ALA2237186 Name:
Dimethyl 4-[3-(2-methoxy-2-oxoethoxy)phenyl]-2,6-d
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Mol. Formula:
C20H23NO7
M.W.:
389.40
Type:
Small molecule
AlogP:
1.82
Polar Surface Area:
100.16
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.58
DETAILS
CLOSE
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