Compounds

ALA2269328

Name:
(+)-Fenchone

Mol. Formula:
C10H16O

M.W.:
152.24

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA2269327

Name:
(-)-Fenchone

Mol. Formula:
C10H16O

M.W.:
152.24

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA452190

Name:
chalcane

Mol. Formula:
C15H16O

M.W.:
212.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA460041

Name:
3-formyl-4-hydroxy benzoic acid benzyl ester

Mol. Formula:
C15H12O4

M.W.:
256.26

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

Benzyl 4-hydroxybenzoate

Name:
4-hydroxy benzoic acid benzyl ester

Mol. Formula:
C14H12O3

M.W.:
228.25

18 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

Benzyl 3-hydroxybenzoate

Name:
3-hydroxybenzoic acid benzyl ester

Mol. Formula:
C14H12O3

M.W.:
228.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

Benzyl Salicylate

Name:
benzyl salicylate

Mol. Formula:
C14H12O3

M.W.:
228.25

28 activity values

15 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA444299

Name:
flavane

Mol. Formula:
C15H14O

M.W.:
210.28

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

4-Chromanone

Name:
chromanone

Mol. Formula:
C9H8O2

M.W.:
148.16

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA462668

Name:
chromone-2-carboxylic acid benzyl ester

Mol. Formula:
C17H12O4

M.W.:
280.28

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
56.51

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA443104

Name:
benzyl coumalate

Mol. Formula:
C13H10O4

M.W.:
230.22

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
56.51

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA502509

Name:
coumarin-5-carboxylic acid benzyl ester

Mol. Formula:
C17H12O4

M.W.:
280.28

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
56.51

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA467827

Name:
coumarin-6-carboxylic acid benzyl ester

Mol. Formula:
C17H12O4

M.W.:
280.28

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
56.51

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

6-Methylcoumarin

Name:
6-methylcoumarin

Mol. Formula:
C10H8O2

M.W.:
160.17

18 activity values

14 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

2′-Hydroxy-3-phenylpropiophenone

Name:
dihydrochalcone

Mol. Formula:
C15H14O2

M.W.:
226.28

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS