Compounds

ALA5269335

Name:
(1R,2S,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-metShow More⌵

Mol. Formula:
C24H23ClFN3O5

M.W.:
487.92

Type:
---

AlogP:
2.08

Polar Surface Area:
103.08

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5267740

Name:
1-((2R,4S,5S)-4-azido-5-((((3S,5aS,6R,8aS,9R,10S,12aR)-3,6,9-trimethyldecahShow More⌵

Mol. Formula:
C25H35N5O8

M.W.:
533.58

Type:
---

AlogP:
3.04

Polar Surface Area:
159.00

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5281403

Name:
Oxepeucedanin methanolate

Mol. Formula:
C17H18O6

M.W.:
318.33

Type:
---

AlogP:
2.70

Polar Surface Area:
82.04

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5278306

Name:
3-(4-(methylthio)phenyl)-2H-chromen-2-one

Mol. Formula:
C16H12O2S

M.W.:
268.34

Type:
---

AlogP:
4.18

Polar Surface Area:
30.21

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5273135

Name:
(3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuraShow More⌵

Mol. Formula:
C37H58N5O6P

M.W.:
699.87

Type:
---

AlogP:
8.50

Polar Surface Area:
148.38

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA5285337

Name:
((2R,5S)-5-(6-amino-9H-purin-9-yl)-2,5-dihydrofuran-2-yl)methanol

Mol. Formula:
C10H11N5O2

M.W.:
233.23

Type:
---

AlogP:
-0.15

Polar Surface Area:
99.08

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5289058

Name:
(1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-((S)-1-hydroxyethyl)-Show More⌵

Mol. Formula:
C24H23ClFN3O5

M.W.:
487.92

Type:
---

AlogP:
2.42

Polar Surface Area:
103.08

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5288408

Name:
methyl 2-(1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)-1H-beShow More⌵

Mol. Formula:
C20H19ClN6O2

M.W.:
410.87

Type:
---

AlogP:
3.66

Polar Surface Area:
99.79

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5287559

Name:
Saxalin

Mol. Formula:
C16H15ClO5

M.W.:
322.74

Type:
---

AlogP:
3.30

Polar Surface Area:
72.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5287175

Name:
4-amino-N-(2,4-difluorobenzyl)-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydShow More⌵

Mol. Formula:
C22H24F2N4O4

M.W.:
446.45

Type:
---

AlogP:
2.52

Polar Surface Area:
130.47

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5277698

Name:
4-hydroxy-7-methoxy-3-phenyl-2H-chromen-2-one

Mol. Formula:
C16H12O4

M.W.:
268.27

Type:
---

AlogP:
3.17

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5200139

Name:
(2S,5R,8S,11S,14R,17S,20S)-8-(carboxymethyl)-20-((R)-3-hydroxy-12-methyltriShow More⌵

Mol. Formula:
C52H93N7O14

M.W.:
1040.35

1 activity values

1 unique targets

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5198232

Name:
Shirakindican B; 16-angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihShow More⌵

Mol. Formula:
C30H35NO9

M.W.:
553.61

1 activity values

1 unique targets

Type:
---

AlogP:
1.59

Polar Surface Area:
159.46

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5195688

Name:
Sapatoxicin A; 12-o-[(2Z,4E,6E)-2,4,6-decatrienoyl]-4beta-deoxyphorbol-13-oShow More⌵

Mol. Formula:
C31H40O7

M.W.:
524.65

2 activity values

2 unique targets

Type:
---

AlogP:
4.02

Polar Surface Area:
110.13

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA5188803

Name:
Shirakindican D

Mol. Formula:
C27H38O7

M.W.:
474.59

1 activity values

1 unique targets

Type:
---

AlogP:
2.98

Polar Surface Area:
110.13

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5176511

Name:
Shirakindican C

Mol. Formula:
C27H38O7

M.W.:
474.59

1 activity values

1 unique targets

Type:
---

AlogP:
2.98

Polar Surface Area:
110.13

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5176447

Name:
(2S,5R,8S,11S,14R,17S,20S)-8-(carboxymethyl)-20-((3R)-3-hydroxy-12-methylteShow More⌵

Mol. Formula:
C53H95N7O14

M.W.:
1054.38

1 activity values

1 unique targets

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5174220

Name:
Shirakindican A

Mol. Formula:
C30H37NO8

M.W.:
539.63

1 activity values

1 unique targets

Type:
---

AlogP:
2.41

Polar Surface Area:
142.39

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5171799

Name:
2-methoxy-3,5-dimethyl-6-(4-(2-methyl-3-(4-(trifluoromethyl)phenyl)allylideShow More⌵

Mol. Formula:
C23H23F3O4

M.W.:
420.43

1 activity values

1 unique targets

Type:
---

AlogP:
5.78

Polar Surface Area:
48.67

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4870999

Name:
(E)-2-(2-(5-nitrothiophen-2-yl)vinyl)quinoline

Mol. Formula:
C15H10N2O2S

M.W.:
282.32

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.37

Polar Surface Area:
56.03

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS