Compounds

3 unique targets

Type:
Unknown

AlogP:
5.66

Polar Surface Area:
159.44

HBA:
12

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4467052

Name:
Viridissimaol A

Mol. Formula:
C41H44O12

M.W.:
728.79

3 unique targets

Type:
Unknown

AlogP:
5.66

Polar Surface Area:
159.44

HBA:
12

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4464292

Name:
Conicaol A

Mol. Formula:
C42H46O12

M.W.:
742.82

3 unique targets

Type:
Unknown

AlogP:
6.38

Polar Surface Area:
137.44

HBA:
12

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3103502

Name:
(E)-3-[2-(Pyridin-4-yl)vinyl]-4H-chromen-4-one

Mol. Formula:
C16H11NO2

M.W.:
249.27

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
43.10

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1243384

Name:
3-[(1E,3E)-4-(4-Chlorophenyl)buta-1,3-dienyl]-4H-c
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Mol. Formula:
C19H13ClO2

M.W.:
308.76

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1243382

Name:
(E)-6-Chloro-3-(4-chlorostyryl)-4H-chromen-4-one

Mol. Formula:
C17H10Cl2O2

M.W.:
317.17

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1242948

Name:
6-Chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-die
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Mol. Formula:
C19H14Cl2O

M.W.:
329.23

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1242920

Name:
6-Chloro-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]-4H-ch
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Mol. Formula:
C19H13ClO2

M.W.:
308.76

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1242919

Name:
6-Chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-die
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Mol. Formula:
C19H12Cl2O2

M.W.:
343.21

Type:
Small molecule

AlogP:
5.83

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA1241286

Name:
(E)-3-(4-Chlorostyryl)-2H-chromene

Mol. Formula:
C17H13ClO

M.W.:
268.74

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1241259

Name:
(E)-3-Styryl-2H-chromene

Mol. Formula:
C17H14O

M.W.:
234.30

24 activity values

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1241258

Name:
(E)-6-Chloro-3-styryl-4H-chromen-4-one

Mol. Formula:
C17H11ClO2

M.W.:
282.73

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1241257

Name:
(E)-3-(4-Chlorostyryl)-4H-chromen-4-one

Cas Number:
630413-82-0

Mol. Formula:
C17H11ClO2

M.W.:
282.73

15 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1241163

Name:
(E)-3-Styryl-4H-chromen-4-one

Mol. Formula:
C17H12O2

M.W.:
248.28

16 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA444389

Name:
beta-bisabolene

Mol. Formula:
C15H24

M.W.:
204.36

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA479020

Name:
alpha-zingiberene

Mol. Formula:
C15H24

M.W.:
204.36

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA469718

Name:
beta-sesquiphellandrene

Mol. Formula:
C15H24

M.W.:
204.36

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA469717

Name:
ar-curcumene

Cas Number:
4176-17-4

Mol. Formula:
C15H22

M.W.:
202.34

10 activity values

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA62043

Name:
[9-(3,5-Dichloro-benzyl)-9H-purin-6-yl]-dimethyl-a
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Cas Number:
112089-15-3

Mol. Formula:
C14H13Cl2N5

M.W.:
322.20

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
46.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA434406

Name:
[9-(3,4-Dichloro-benzyl)-9H-purin-6-yl]-dimethyl-a
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Cas Number:
112089-16-4

Mol. Formula:
C14H13Cl2N5

M.W.:
322.20