Compounds

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
183.21

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4288461

Name:
6-O-[(6''-O-malonyl)-beta-D-glucopyranosyl]-5-hydroxy-7-phenyl-3H-benzo[de]Show More⌵

Mol. Formula:
C27H24O12

M.W.:
540.48

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
189.28

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4287381

Name:
5,6-dihydroxy-7-phenyl-3H-benzo[de]isochromen-1-one

Mol. Formula:
C18H12O4

M.W.:
292.29

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4282798

Name:
2-[(1''S)-1''-carboxy-2''-phenylethyl]-5-hydroxy-7-phenyl-2H-benzo[de]isoquShow More⌵

Mol. Formula:
C27H19NO5

M.W.:
437.45

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
96.60

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4280152

Name:
6-O-[(6''-O-malonyl)-beta-D-glucopyranosyl]-5-methoxy-7-phenyl-3H-benzo[de]Show More⌵

Mol. Formula:
C28H26O12

M.W.:
554.50

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
178.28

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4276724

Name:
7,8-dihydroxy-3-oxo-6-phenyl-1,3-dihydrobenzo[de]isochromene-1-carboxylic aShow More⌵

Mol. Formula:
C19H12O6

M.W.:
336.30

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
104.06

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA454501

Name:
1-Phenyl-4-(2,2-dimethyl-3-oxopropylnitrate)piperazine

Mol. Formula:
C15H21N3O4

M.W.:
307.35

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
75.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA459225

Name:
1-Phenylpiperazine-4-ethylnitrate

Mol. Formula:
C12H17N3O3

M.W.:
251.29

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
58.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA454519

Name:
1-Phenylpiperazine-4-carboxymethylnitrate

Mol. Formula:
C12H15N3O4

M.W.:
265.27

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
75.92

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA452610

Name:
O2-[(1-Phenylpiperazine-4-carboxymethyl)-1-(pyrrolidin-1-yl)]diazen-1-ium-1Show More⌵

Mol. Formula:
C16H23N5O3

M.W.:
333.39

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
74.45

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA461849

Name:
O2-Methoxymethyl-1-(phenylpiperazin-1-yl)diazen-1-ium-1,2-diolate

Mol. Formula:
C12H18N4O3

M.W.:
266.30

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
63.37

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA461848

Name:
O2-Ethyl-1-(phenylpiperazin-1-yl)diazen-1-ium-1,2-diolate

Mol. Formula:
C12H18N4O2

M.W.:
250.30

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
54.14

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA461847

Name:
Sodium 1-(phenylpiperazin-1-yl)diazen-1-ium-1,2-diolate

Mol. Formula:
C10H13N4NaO2

M.W.:
244.23