Compounds

ALA5272297

Name:
methyl 8-amino-10-(4-chlorophenyl)-5-hydroxy-4-methyl-2-oxo-2H,10H-pyrano[2Show More⌵

Mol. Formula:
C21H16ClNO6

M.W.:
413.81

Type:
---

AlogP:
3.33

Polar Surface Area:
111.99

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5272118

Name:
12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide

Mol. Formula:
C18H18O5

M.W.:
314.34

Type:
---

AlogP:
2.19

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5271064

Name:
methyl 8-amino-5-hydroxy-4-methyl-10-(4-nitrophenyl)-2-oxo-2H,10H-pyrano[2,Show More⌵

Mol. Formula:
C21H16N2O8

M.W.:
424.37

Type:
---

AlogP:
2.58

Polar Surface Area:
155.13

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5280927

Name:
7-((3-methylbut-2-en-1-yl)oxy)-4-phenyl-2H-chromen-2-one

Mol. Formula:
C20H18O3

M.W.:
306.36

Type:
---

AlogP:
4.81

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5280745

Name:
5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-phenyl-2H-chShow More⌵

Mol. Formula:
C27H30O5

M.W.:
434.53

Type:
---

AlogP:
6.21

Polar Surface Area:
65.74

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5280087

Name:
5-epi-icetexone

Mol. Formula:
C20H22O5

M.W.:
342.39

Type:
---

AlogP:
2.96

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5279727

Name:
(2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)tShow More⌵

Mol. Formula:
C29H28O12

M.W.:
568.53

Type:
---

AlogP:
2.92

Polar Surface Area:
153.87

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA5279236

Name:
N1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)ethane-1,2-diamine

Mol. Formula:
C17H32N2

M.W.:
264.46

Type:
---

AlogP:
3.95

Polar Surface Area:
38.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5276949

Name:
N1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)propane-1,3-diamine

Mol. Formula:
C18H34N2

M.W.:
278.48

Type:
---

AlogP:
4.34

Polar Surface Area:
38.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5274949

Name:
1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)piperazine

Mol. Formula:
C19H34N2

M.W.:
290.50

Type:
---

AlogP:
4.31

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5274216

Name:
(+)-3-(1'-dimethylallyl)-decursinol

Mol. Formula:
C19H22O4

M.W.:
314.38

Type:
---

AlogP:
3.33

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5286539

Name:
(-)-heliettin

Mol. Formula:
C20H24O3

M.W.:
312.41

Type:
---

AlogP:
3.74

Polar Surface Area:
50.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5284492

Name:
5,7-dimethoxy-8-(1-methoxy-2-methylbutyl)-6-(3-methylbut-2-en-1-yl)-4-phenyShow More⌵

Mol. Formula:
C28H34O5

M.W.:
450.58

Type:
---

AlogP:
6.72

Polar Surface Area:
57.90

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5284258

Name:
N1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)butane-1,4-diamine

Mol. Formula:
C19H36N2

M.W.:
292.51

Type:
---

AlogP:
4.73

Polar Surface Area:
38.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5284038

Name:
5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbutyl)-4-phenyl-chroman-2-one

Mol. Formula:
C25H30O5

M.W.:
410.51

Type:
---

AlogP:
5.36

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5290964

Name:
4-Acetoxydolastane

Mol. Formula:
C21H32O4

M.W.:
348.48

Type:
---

AlogP:
3.52

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5289141

Name:
7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-phenylShow More⌵

Mol. Formula:
C26H28O5

M.W.:
420.51

Type:
---

AlogP:
5.91

Polar Surface Area:
76.74

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5287848

Name:
4-phenyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-Show More⌵

Mol. Formula:
C21H20O8

M.W.:
400.38

Type:
---

AlogP:
0.64

Polar Surface Area:
129.59

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5219907

Name:
ethyl 2-((6-chloro-2-methoxyacridin-9-yl)amino)-4,5,6,7-tetrahydrobenzo[b]tShow More⌵

Mol. Formula:
C25H23ClN2O3S

M.W.:
466.99

2 activity values

1 unique targets

Type:
---

AlogP:
6.91

Polar Surface Area:
60.45

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5219697

Name:
2-((6-chloro-2-methoxyacridin-9-yl)amino)-5,6,7,8-tetrahydro-4H-cyclohepta[Show More⌵

Mol. Formula:
C24H20ClN3OS

M.W.:
433.96

1 activity values

1 unique targets

Type:
---

AlogP:
7.00

Polar Surface Area:
57.94

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS