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ALA4513604 Name:
19-O-Acetylclinopodiolide A
Mol. Formula:
C23H30O6
M.W.:
402.49
Type:
Unknown
AlogP:
3.96
Polar Surface Area:
82.06
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.77
DETAILS
CLOSE
ALA4518135 Name:
Clinopodiolide D; 6,7,11,14-tetrahydro-14-deoxy-12
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Mol. Formula:
C21H28O4
M.W.:
344.45
Type:
Unknown
AlogP:
4.11
Polar Surface Area:
55.76
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.82
DETAILS
CLOSE
ALA4572137 Name:
(1S,4aR,10aS)-methyl 1-formyl-5-hydroxy-7-isopropy
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Mol. Formula:
C22H30O5
M.W.:
374.48
Type:
Unknown
AlogP:
3.89
Polar Surface Area:
72.83
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA4099423 Name:
(2S,5S,8S,16R)-2,5-dibenzyl-16-((S)-3-(4-hydroxyph
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Mol. Formula:
C39H49N7O7
M.W.:
727.86
Type:
Small molecule
AlogP:
0.47
Polar Surface Area:
212.06
HBA:
8
HBD:
7
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.16
DETAILS
CLOSE
ALA4100586 Name:
3-(4-Hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-yl-4
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Mol. Formula:
C22H21N5O4
M.W.:
419.44
Type:
Small molecule
AlogP:
2.78
Polar Surface Area:
95.81
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA4472179 Name:
Clinopodiolide C
Mol. Formula:
C20H26O4
M.W.:
330.42
Type:
Unknown
AlogP:
3.77
Polar Surface Area:
66.76
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.61
DETAILS
CLOSE
ALA4472157 Name:
Diacetylclinopodiolide A
Mol. Formula:
C25H32O7
M.W.:
444.52
Type:
Unknown
AlogP:
4.18
Polar Surface Area:
88.13
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA4092850 Name:
6-[3-(2-Methyl-pyridin-4-yl)-propoxy]-2-pyrrolo[1,
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Mol. Formula:
C25H22N4O3
M.W.:
426.48
Type:
Small molecule
AlogP:
4.75
Polar Surface Area:
85.15
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA4087301 Name:
(5S,8S,14S,22R)-5,8-dibenzyl-22-((S)-3-(4-hydroxyp
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Mol. Formula:
C44H57N9O9
M.W.:
855.99
Type:
Small molecule
AlogP:
-0.96
Polar Surface Area:
261.47
HBA:
10
HBD:
8
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA4085101 Name:
6-[2-(4,4-Difluoro-piperidin-1-yl)-ethoxy]-2-thien
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Mol. Formula:
C23H21F2N3O3S
M.W.:
457.50
Type:
Small molecule
AlogP:
5.11
Polar Surface Area:
71.09
HBA:
7
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA4072094 Name:
6-(3-Pyridin-3-yl-propoxy)-2-pyrrolo[1,2-c]pyrimid
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Mol. Formula:
C24H20N4O3
M.W.:
412.45
Type:
Small molecule
AlogP:
4.44
Polar Surface Area:
85.15
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
CLOSE
ALA4063474 Name:
6-(2-Morpholin-4-yl-ethoxy)-2-thieno[3,2-c]pyridin
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Mol. Formula:
C22H21N3O4S
M.W.:
423.49
Type:
Small molecule
AlogP:
3.71
Polar Surface Area:
80.32
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA4062426 Name:
6-[2-(4-Dimethylaminopiperidin-1-yl)-ethoxy]-2-pyr
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Mol. Formula:
C25H29N5O3
M.W.:
447.54
Type:
Small molecule
AlogP:
3.44
Polar Surface Area:
78.74
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.36
DETAILS
CLOSE
ALA4082573 Name:
6-(1-Acetyl-piperidin-4-yloxy)-2-pyrrolo[1,2-c]pyr
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Mol. Formula:
C23H22N4O4
M.W.:
418.45
Type:
Small molecule
AlogP:
3.43
Polar Surface Area:
92.57
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA4081400 Name:
(2S,5S,8S,16R)-2,5-dibenzyl-16-((S)-3-(4-hydroxyph
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Mol. Formula:
C40H51N7O7
M.W.:
741.89
Type:
Small molecule
AlogP:
0.81
Polar Surface Area:
203.27
HBA:
8
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.18
DETAILS
CLOSE
ALA4065881 Name:
(2S,8S,11S,19S)-2,8-dibenzyl-19-((R)-3-(4-hydroxyp
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Mol. Formula:
C42H54N8O8
M.W.:
798.94
Type:
Small molecule
AlogP:
-0.08
Polar Surface Area:
232.37
HBA:
9
HBD:
7
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA4593114 Name:
Triacetylclinopodiolide B
Mol. Formula:
C26H32O8
M.W.:
472.53
Type:
Unknown
AlogP:
4.10
Polar Surface Area:
105.20
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA5208019 Name:
(E)-7-(3-(3,4-Dihydroxyphenyl)acryloyl)-3-(4-methy
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Mol. Formula:
C22H21NO5
M.W.:
379.41
Type:
---
AlogP:
4.26
Polar Surface Area:
92.67
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.29
DETAILS
CLOSE
ALA5204013 Name:
Methyl (E)-2-(7-(3-(3,4-Dihydroxyphenyl)acryloyl)-
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Mol. Formula:
C19H15NO7
M.W.:
369.33
Type:
---
AlogP:
2.07
Polar Surface Area:
118.97
HBA:
8
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA5193324 Name:
(E)-7-(3-(3,4-Dihydroxyphenyl)acryloyl)-3-(3-methy
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Mol. Formula:
C21H19NO5
M.W.:
365.39
Type:
---
AlogP:
3.87
Polar Surface Area:
92.67
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
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