Compounds

ALA5272060

Name:
Ugonstilbene C; (R,E)-5-(4-Hydroxy-3-((2,6,6-trimethylcyclohex-2-en-1-yl)-mShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.90

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5270443

Name:
(S,E)-5-(4-Hydroxy-3-((2,6,6-trimethylcyclohex-2-en-1-yl)-methyl)styryl)benShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.90

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5282404

Name:
(S,E)-5-(4-Hydroxystyryl)-2-((2,6,6-trimethylcyclohex-2-en-1-yl)methyl)benzShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.90

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5281744

Name:
(4aR,9aS)-6-((E)-4-Hydroxystyryl)-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexa-hydroShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.79

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5281149

Name:
Ugonstilbene A; (R,E)-5-(4-Hydroxystyryl)-2-((2,6,6-trimethylcyclohex-2-en-Show More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.90

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5275173

Name:
ugonstilbene D; 5-((E)-2-((4aS,9aR)-1,1,4a-Trimethyl-2,3,4,4a,9,9a-hexahydrShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.79

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5274515

Name:
Ugonstilbene B; (4aS,9aR)-6-((E)-4-Hydroxystyryl)-1,1,4a-trimethyl-2,3,4,4aShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.79

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5288650

Name:
5-((E)-2-((4aR,9aS)-1,1,4a-Trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yShow More⌵

Mol. Formula:
C24H28O3

M.W.:
364.49

Type:
---

AlogP:
5.79

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4105086

Name:
(-)-(10E,15S)-6-chloro-10(11)-dehydrocurvularin

Mol. Formula:
C16H17ClO5

M.W.:
324.76

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4091700

Name:
(4RS,5RS)-4-(Hydroxymethyl)-3-methylene-5-octyldihydrofuran-2(3H)-one

Mol. Formula:
C14H24O3

M.W.:
240.34

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4091333

Name:
(4RS,5SR)-4-(2-Hydroxyethyl)-3-methylene-5-octyldihydrofuran-2(3H)-one

Mol. Formula:
C15H26O3

M.W.:
254.37

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4061126

Name:
(4RS,5SR)-4-(3-Hydroxypropyl)-3-methylene-5-octyldihydrofuran-2(3H)-one

Mol. Formula:
C16H28O3

M.W.:
268.40

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

O4I2

Name:
Ethyl 2-((4-Chlorophenyl)amino)thiazole-4-carboxylate

Mol. Formula:
C12H11ClN2O2S

M.W.:
282.75

29 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
51.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

MDK35833

Name:
2-(4-(4-Fluorobenzyloxy)phenyl)acetonitrile

Mol. Formula:
C15H12FNO

M.W.:
241.26

27 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
33.02

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3125374

Name:
2-(4-methoxybenzylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Mol. Formula:
C15H13N3O2S

M.W.:
299.36

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
61.04

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3125373

Name:
2-(3-nitrobenzylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Mol. Formula:
C14H10N4O3S

M.W.:
314.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
94.95

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3125372

Name:
2-(pyridin-4-yl)-5-(4-(trifluoromethyl)benzylthio)-1,3,4-oxadiazole

Mol. Formula:
C15H10F3N3OS

M.W.:
337.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
51.81

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3125371

Name:
2-(3-methoxybenzylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Mol. Formula:
C15H13N3O2S

M.W.:
299.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
61.04

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3125369

Name:
2-(4-nitrobenzylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Mol. Formula:
C14H10N4O3S

M.W.:
314.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
94.95

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3125368

Name:
2-(4-methylbenzylthio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Mol. Formula:
C15H13N3OS

M.W.:
283.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
51.81

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS