Compounds

Type:
---

AlogP:
2.07

Polar Surface Area:
118.97

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5208019

Name:
(E)-7-(3-(3,4-Dihydroxyphenyl)acryloyl)-3-(4-methylpent-3-en-1-yl)benzo[d]oShow More⌵

Mol. Formula:
C22H21NO5

M.W.:
379.41

17 activity values

3 unique targets

Type:
---

AlogP:
4.26

Polar Surface Area:
92.67

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5193324

Name:
(E)-7-(3-(3,4-Dihydroxyphenyl)acryloyl)-3-(3-methylbut-2-en-1-yl)benzo[d]oxShow More⌵

Mol. Formula:
C21H19NO5

M.W.:
365.39

27 activity values

Type:
---

AlogP:
3.87

Polar Surface Area:
92.67

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4593114

Name:
Triacetylclinopodiolide B

Mol. Formula:
C26H32O8

M.W.:
472.53

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
105.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4572137

Name:
(1S,4aR,10aS)-methyl 1-formyl-5-hydroxy-7-isopropyl-6-methoxy-1-methyl-1,2,Show More⌵

Mol. Formula:
C22H30O5

M.W.:
374.48

Type:
Unknown

AlogP:
3.89

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4518135

Name:
Clinopodiolide D; 6,7,11,14-tetrahydro-14-deoxy-12-O-methylicetexone

Mol. Formula:
C21H28O4

M.W.:
344.45

2 activity values

Type:
Unknown

AlogP:
4.11

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4513604

Name:
19-O-Acetylclinopodiolide A

Mol. Formula:
C23H30O6

M.W.:
402.49

Type:
Unknown

AlogP:
3.96

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4472179

Name:
Clinopodiolide C

Mol. Formula:
C20H26O4

M.W.:
330.42

Type:
Unknown

AlogP:
3.77

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4472157

Name:
Diacetylclinopodiolide A

Mol. Formula:
C25H32O7

M.W.:
444.52

2 activity values

Type:
Unknown

AlogP:
4.18

Polar Surface Area:
88.13

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4449934

Name:
Clinopodiolide A; 11,19-dihydroxy-12-methoxyabietatrien-19,20-olide

Mol. Formula:
C21H28O5

M.W.:
360.45

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4447242

Name:
Clinopodiolide B; 12-O-demethylclinopodiolide A

Mol. Formula:
C20H26O5

M.W.:
346.42

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4100586

Name:
3-(4-Hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-yl-4H-chromen-6-yloxy)-azetidShow More⌵

Mol. Formula:
C22H21N5O4

M.W.:
419.44

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
95.81

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4099423

Name:
(2S,5S,8S,16R)-2,5-dibenzyl-16-((S)-3-(4-hydroxyphenyl)-2-(methylamino)propShow More⌵

Mol. Formula:
C39H49N7O7

M.W.:
727.86

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
212.06

HBA:
8

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4092850

Name:
6-[3-(2-Methyl-pyridin-4-yl)-propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-yl-chromeShow More⌵

Mol. Formula:
C25H22N4O3

M.W.:
426.48

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
85.15

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4087301

Name:
(5S,8S,14S,22R)-5,8-dibenzyl-22-((S)-3-(4-hydroxyphenyl)-2-(methylamino)proShow More⌵

Mol. Formula:
C44H57N9O9

M.W.:
855.99

7 unique targets

Type:
Small molecule

AlogP:
-0.96

Polar Surface Area:
261.47

HBA:
10

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4085101

Name:
6-[2-(4,4-Difluoro-piperidin-1-yl)-ethoxy]-2-thieno[3,2-c]pyridin-6-yl-chroShow More⌵

Mol. Formula:
C23H21F2N3O3S

M.W.:
457.50

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
71.09

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4082573

Name:
6-(1-Acetyl-piperidin-4-yloxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one Show More⌵

Mol. Formula:
C23H22N4O4

M.W.:
418.45

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
92.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4081400

Name:
(2S,5S,8S,16R)-2,5-dibenzyl-16-((S)-3-(4-hydroxyphenyl)-2-(methylamino)propShow More⌵

Mol. Formula:
C40H51N7O7

M.W.:
741.89

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
203.27

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4072094

Name:
6-(3-Pyridin-3-yl-propoxy)-2-pyrrolo[1,2-c]pyrimidin-3-yl-chromen-4-one OxiShow More⌵

Mol. Formula:
C24H20N4O3

M.W.:
412.45

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
85.15

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4065881

Name:
(2S,8S,11S,19S)-2,8-dibenzyl-19-((R)-3-(4-hydroxyphenyl)-2-(methylamino)proShow More⌵

Mol. Formula:
C42H54N8O8

M.W.:
798.94