Compounds

Type:
Unknown

AlogP:
3.25

Polar Surface Area:
56.19

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4475596

Name:
NA

Mol. Formula:
C33H54N2O4

M.W.:
542.81

Type:
Unknown

AlogP:
6.19

Polar Surface Area:
51.24

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4475566

Name:
(S)-1-(4-fluorobenzyl)-N-(4-methoxybenzyl)-5-oxopy
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Mol. Formula:
C20H23ClFN3O2

M.W.:
391.87

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
65.42

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4475444

Name:
6-Cyclohexyl-1-hydroxy-3-iodo-4-methylpyridin-2(1H
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Mol. Formula:
C12H16INO2

M.W.:
333.17

5 activity values

Type:
Unknown

AlogP:
3.05

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4475095

Name:
4-(2-(1-(prop-2-ynyl)piperidin-4-yl)ethyl)benzonit
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Mol. Formula:
C17H21ClN2

M.W.:
288.82

5 activity values

Type:
Unknown

AlogP:
2.84

Polar Surface Area:
27.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4474332

Name:
4-[({spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0(2
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Mol. Formula:
C20H22N2O2

M.W.:
322.41

9 activity values

6 unique targets

Type:
Unknown

AlogP:
2.34

Polar Surface Area:
56.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4538139

Name:
(S)-N-(4-hydroxybenzyl)-1-(4-methylbenzyl)-5-oxopy
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Mol. Formula:
C20H24ClN3O2

M.W.:
373.88

Type:
Unknown

AlogP:
2.96

Polar Surface Area:
76.42

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4537566

Name:
(S)-N-benzyl-1-(2-nitrobenzyl)-5-oxopyrrolidine-2-
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Mol. Formula:
C19H21ClN4O3

M.W.:
388.86

Type:
Unknown

AlogP:
2.85

Polar Surface Area:
99.33

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4536816

Name:
Picrasinol D

Cas Number:
33204-37-4

Mol. Formula:
C22H30O6

M.W.:
390.48

Type:
Unknown

AlogP:
2.71

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4536800

Name:
Kumulactone F

Mol. Formula:
C21H28O7

M.W.:
392.45

Type:
Unknown

AlogP:
1.01

Polar Surface Area:
110.13

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4536253

Name:
(4S,5S,7R,8S,9S,10S,11S,12S,13S,14R)-Kumulactone B

Mol. Formula:
C22H32O7

M.W.:
408.49

Type:
Unknown

AlogP:
1.46

Polar Surface Area:
102.29

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4535908

Name:
6-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-1-hydroxy
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Mol. Formula:
C13H17NO2

M.W.:
219.28

15 activity values

Type:
Unknown

AlogP:
2.30

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA4525038

Name:
3-Chloro-6-cyclohexyl-1-hydroxy-4-methylpyridin-2(
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Mol. Formula:
C12H16ClNO2

M.W.:
241.72

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4524850

Name:
(4S,5S,7R,8S,9S,10S,12R,13R,14S)-Kumulactone E

Mol. Formula:
C21H28O6

M.W.:
376.45

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
89.90

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4520457

Name:
Versicolol B

Mol. Formula:
C16H20O2

M.W.:
244.33

Type:
Unknown

AlogP:
4.09

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4520421

Name:
N-[(4-{[(prop-2-yn-1-yl)amino]methyl}phenyl)methyl
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Mol. Formula:
C22H24N2O

M.W.:
332.45

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.98

Polar Surface Area:
33.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4520111

Name:
Nigakilactone F

Mol. Formula:
C22H32O7

M.W.:
408.49

Type:
Unknown

AlogP:
1.46

Polar Surface Area:
102.29

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4520001

Name:
(E)-N-(4-hydroxy-3-methoxybenzyl)-3-(2,3,4-trimeth
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Mol. Formula:
C20H23NO6

M.W.:
373.41

Type:
Unknown

AlogP:
2.76

Polar Surface Area:
86.25

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4519764

Name:
(E)-N-(4-hydroxy-3-methoxybenzyl)-3-(4-hydroxyphen
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Mol. Formula:
C17H17NO4

M.W.:
299.33

Type:
Unknown

AlogP:
2.44

Polar Surface Area:
78.79

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4535032

Name:
(E)-N-(4-hydroxy-3-methoxybenzyl)-3-(3-methoxyphen
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Mol. Formula:
C18H19NO4

M.W.:
313.35