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ALA4741365 Name:
(E)-N-(tert-butyl)-2-(4-chlorobenzoyl)-4-(4-fluoro
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Mol. Formula:
C26H28ClFN2O3
M.W.:
470.97
Type:
Unknown
AlogP:
5.04
Polar Surface Area:
66.48
HBA:
3
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA4760591 Name:
(E)-2-(4-bromobenzoyl)-N-(tert-butyl)-4-(4-fluorob
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Mol. Formula:
C26H28BrFN2O3
M.W.:
515.42
Type:
Unknown
AlogP:
5.15
Polar Surface Area:
66.48
HBA:
3
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA4784135 Name:
(E)-N-(tert-butyl)-2-(4-chlorobenzoyl)-4-(4-fluoro
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Mol. Formula:
C27H30ClFN2O3
M.W.:
485.00
Type:
Unknown
AlogP:
5.43
Polar Surface Area:
66.48
HBA:
3
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
ALA5281027 Name:
Tuaimenal B
Mol. Formula:
C24H32O4
M.W.:
384.52
Type:
---
AlogP:
6.26
Polar Surface Area:
55.76
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA5289866 Name:
Tuaimenal G
Mol. Formula:
C25H36O5
M.W.:
416.56
Type:
---
AlogP:
6.11
Polar Surface Area:
64.99
HBA:
5
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA5289019 Name:
(2R,3S)-1-((1S,3R,4R)-4-(2-((6-chloro-3-methylbenz
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Mol. Formula:
C31H48ClN3O4S
M.W.:
594.26
Type:
---
AlogP:
6.07
Polar Surface Area:
65.29
HBA:
8
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA5284466 Name:
Tuaimenal F
Mol. Formula:
C23H34O4
M.W.:
374.52
Type:
---
AlogP:
5.54
Polar Surface Area:
58.92
HBA:
4
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.59
DETAILS
CLOSE
ALA5272417 Name:
Tuaimenal H
Mol. Formula:
C23H32O4
M.W.:
372.51
Type:
---
AlogP:
5.89
Polar Surface Area:
77.76
HBA:
4
HBD:
3
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA5270623 Name:
Tuaimenal A
Mol. Formula:
C23H30O4
M.W.:
370.49
Type:
---
AlogP:
5.86
Polar Surface Area:
66.76
HBA:
4
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.47
DETAILS
CLOSE
ALA5194367 Name:
12-[4-(Furan-2-carbonyl)-piperazin-1-ylmethyl]-9-h
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Mol. Formula:
C29H28ClN3O6
M.W.:
550.01
Type:
---
AlogP:
3.34
Polar Surface Area:
88.49
HBA:
7
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA4176395 Name:
15-Hydroxyeupachinisin D
Mol. Formula:
C22H28O9
M.W.:
436.46
Type:
Small molecule
AlogP:
0.50
Polar Surface Area:
139.59
HBA:
9
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA4175690 Name:
4'-Hydroxyeupachinisin C-15-acetate
Mol. Formula:
C24H30O9
M.W.:
462.50
Type:
Small molecule
AlogP:
2.10
Polar Surface Area:
125.43
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
CLOSE
ALA4174630 Name:
Eupachinisin A-2-acetate
Mol. Formula:
C24H30O9
M.W.:
462.50
Type:
Small molecule
AlogP:
2.09
Polar Surface Area:
125.43
HBA:
9
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.28
DETAILS
CLOSE
ALA4167827 Name:
Eupachinsin C
Mol. Formula:
C22H28O7
M.W.:
404.46
Type:
Small molecule
AlogP:
2.55
Polar Surface Area:
99.13
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA4167418 Name:
Eupachinsin A
Mol. Formula:
C22H28O8
M.W.:
420.46
Type:
Small molecule
AlogP:
1.52
Polar Surface Area:
119.36
HBA:
8
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA4165787 Name:
Eupachinsin D
Mol. Formula:
C22H28O8
M.W.:
420.46
Type:
Small molecule
AlogP:
1.52
Polar Surface Area:
119.36
HBA:
8
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.30
DETAILS
CLOSE
ALA3313950 Name:
4-(benzylamino)-9,10-dioxo-9,10-dihydroanthracen-1
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Mol. Formula:
C28H21NO5S
M.W.:
483.55
Type:
Small molecule
AlogP:
5.15
Polar Surface Area:
89.54
HBA:
6
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA1830936 Name:
(25R)-3beta,16beta-Diacetoxy-22-oxocholest-5-en-26
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Mol. Formula:
C37H58O11
M.W.:
678.86
Type:
Small molecule
AlogP:
3.48
Polar Surface Area:
169.05
HBA:
11
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
ALA1092068 Name:
(25R)-26-Hydroxy-12,22-dioxo-5alpha-cholestan-3bet
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Mol. Formula:
C31H48O7
M.W.:
532.72
Type:
Small molecule
AlogP:
4.91
Polar Surface Area:
106.97
HBA:
7
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.44
DETAILS
CLOSE
ALA1093269 Name:
(25R)-26-Hydroxy-22-oxocholest-5-en-3beta,16beta-d
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Mol. Formula:
C31H48O6
M.W.:
516.72
Type:
Small molecule
AlogP:
5.65
Polar Surface Area:
89.90
HBA:
6
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
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