Compounds

Type:
Small molecule

AlogP:
0.22

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2270093

Name:
8alpha-hydroxyachillin

Mol. Formula:
C15H18O4

M.W.:
262.30

30 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2269811

Name:
(6aR,7S,10aS)-methyl 7,10a-dimethyl-2-oxo-5,6,6a,7,8,9,10,10a-octahydro-2H-Show More⌵

Mol. Formula:
C17H22O4

M.W.:
290.36

43 activity values

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
56.51

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2251706

Name:
(Z)-3-Amino-4,4,4-trifluoro-1-(4-hydroxyphenyl)but-2-en-1-one

Mol. Formula:
C10H8F3NO2

M.W.:
231.17

7 activity values

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
63.32

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2251705

Name:
(Z)-3-Amino-4,4,4-trifluoro-1-(4-chlorophenyl)but-2-en-1-one

Mol. Formula:
C10H7ClF3NO

M.W.:
249.62

9 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA2251704

Name:
(Z)-3-Amino-4,4,4-trifluoro-1-(4-fluorophenyl)but-2-en-1-one

Mol. Formula:
C10H7F4NO

M.W.:
233.16

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA2251703

Name:
(Z)-4-(3-Amino-4,4,4-trifluorobut-2-enoyl)benzonitrile

Mol. Formula:
C11H7F3N2O

M.W.:
240.18

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
66.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2251702

Name:
(Z)-3-Amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one

Mol. Formula:
C11H7ClF5NO

M.W.:
299.63

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251701

Name:
(Z)-3-Amino-1-(4-chlorophenyl)-2-ethyl-4,4,4-trifluorobut-2-en-1-one

Mol. Formula:
C12H11ClF3NO

M.W.:
277.67

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2251700

Name:
(Z)-3-Amino-1-(3-bromophenyl)-4,4,4-trifluorobut-2-en-1-one

Mol. Formula:
C10H7BrF3NO

M.W.:
294.07

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2251699

Name:
(Z)-3-Amino-4,4,4-trifluoro-1-(naphthalen-2-yl)but-2-en-1-one

Mol. Formula:
C14H10F3NO

M.W.:
265.23

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2251698

Name:
(Z)-tert-Butyl-4-(3-amino-4,4,4-trifluorobut-2-enoyl)phenyl carbamate

Mol. Formula:
C15H17F3N2O3

M.W.:
330.31

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
81.42

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2251584

Name:
Propylene oxide

Mol. Formula:
C3H6O

M.W.:
58.08

11 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
12.53

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.37

DETAILS

ALA2230261

Name:
Strevertene A

Mol. Formula:
C31H48O10

M.W.:
580.72

15 activity values

14 unique targets

Type:
Small molecule

AlogP:
2.19

Polar Surface Area:
184.98

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2230260

Name:
Strevertene B

Mol. Formula:
C32H50O10

M.W.:
594.74

15 activity values

14 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
184.98

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA525766

Name:
Diaporthin

Mol. Formula:
C13H14O5

M.W.:
250.25

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
79.90

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA523256

Name:
5'[(1R)-1-hydroxyethyl)3,4,2',5'-tetrahydro-2H-[2,2']bifuranyl-5-one]

Mol. Formula:
C10H14O4

M.W.:
198.22

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA498117

Name:
5'[(1S)-1-hydroxyethyl)3,4,2',5'-tetrahydro-2H-[2,2']bifuranyl-5-one]

Mol. Formula:
C10H14O4

M.W.:
198.22

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA467210

Name:
Cytochalasin Z6

Mol. Formula:
C29H37NO5

M.W.:
479.62

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
88.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA512971

Name:
Cytochalasin Z5

Mol. Formula:
C29H37NO6

M.W.:
495.62