Compounds

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4213915

Name:
Dechloropochonin I

Mol. Formula:
C18H16O5

M.W.:
312.32

Type:
Small molecule

AlogP:
2.62

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4211900

Name:
Paecilomycin O

Mol. Formula:
C19H20O7

M.W.:
360.36

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
105.59

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4210445

Name:
Monocillin VI

Mol. Formula:
C18H20O5

M.W.:
316.35

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4207020

Name:
Paecilomycin P

Mol. Formula:
C18H20O5

M.W.:
316.35

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4206598

Name:
4'-methoxymonocillin IV

Mol. Formula:
C18H22O6

M.W.:
334.37

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
104.06

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4203203

Name:
Monocillin VII

Mol. Formula:
C18H20O6

M.W.:
332.35

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4202672

Name:
Paecilomycin N

Mol. Formula:
C19H20O7

M.W.:
360.36

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
105.59

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3099517

Name:
2-(4-methoxyphenyl)-5-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazShow More⌵

Mol. Formula:
C25H20N4O2

M.W.:
408.46

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
65.97

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3099516

Name:
2-(4-chlorophenyl)-5-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-1,3,4-oxadiazoShow More⌵

Mol. Formula:
C24H17ClN4O

M.W.:
412.88

Type:
Small molecule

AlogP:
6.22

Polar Surface Area:
56.74

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3099515

Name:
2-(5-methyl-1-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl)-5-phenyl-1Show More⌵

Mol. Formula:
C27H24N4O4

M.W.:
468.51

Type:
Small molecule

AlogP:
5.59

Polar Surface Area:
84.43

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3099514

Name:
2-(3-(3,4-dimethoxyphenyl)-5-methyl-1-phenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,Show More⌵

Mol. Formula:
C26H22N4O3

M.W.:
438.49

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
75.20

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3099513

Name:
2-(5-methyl-3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadShow More⌵

Mol. Formula:
C24H17N5O3

M.W.:
423.43

Type:
Small molecule

AlogP:
5.47

Polar Surface Area:
99.88

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3099512

Name:
2-(3-(4-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxShow More⌵

Mol. Formula:
C25H20N4O2

M.W.:
408.46

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
65.97

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3099511

Name:
2-(3-(4-chlorophenyl)-5-methyl-1-phenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxaShow More⌵

Mol. Formula:
C24H17ClN4O

M.W.:
412.88

Type:
Small molecule

AlogP:
6.22

Polar Surface Area:
56.74

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3099510

Name:
2-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadiazole

Mol. Formula:
C24H18N4O

M.W.:
378.44

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
56.74

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3099509

Name:
5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide

Mol. Formula:
C17H16N4O

M.W.:
292.34

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
72.94

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3099508

Name:
N'-benzoyl-5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide

Mol. Formula:
C24H20N4O2

M.W.:
396.45