Compounds

Type:
Unknown

AlogP:
6.93

Polar Surface Area:
60.93

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4798580

Name:
Tert-Butyl-1-(4-(hydroxymethyl)-3-(methylsulfonyl)phenyl)-2-isopropyl-2-oxoShow More⌵

Mol. Formula:
C27H34N2O6S

M.W.:
514.64

Type:
Unknown

AlogP:
4.16

Polar Surface Area:
104.22

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4797625

Name:
Tert-Butyl-2-isopropyl-1-(4-(methoxycarbonyl)-3-(methylsulfonyl)phenyl)-2-oShow More⌵

Mol. Formula:
C28H34N2O7S

M.W.:
542.65

Type:
Unknown

AlogP:
4.46

Polar Surface Area:
110.29

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4795464

Name:
Tert-Butyl-1-(3-chloro-4-(dimethylcarbamoyl)-[1,1'-biphenyl]-3-yl)-2-isoproShow More⌵

Mol. Formula:
C34H38ClN3O4

M.W.:
588.15

Type:
Unknown

AlogP:
7.29

Polar Surface Area:
70.16

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4793015

Name:
4-(1-(Tert-Butoxycarbonyl)-2-isopropyl-2-oxospiro[indoline-3,3'-pyrrolidin]Show More⌵

Mol. Formula:
C23H32N2O5

M.W.:
416.52

Type:
Unknown

AlogP:
3.80

Polar Surface Area:
87.15

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4792382

Name:
Tert-Butyl-1-(3-chloropropyl)-2-isopropyl-2-oxospiro[indoline-3,3'-pyrrolidShow More⌵

Mol. Formula:
C22H31ClN2O3

M.W.:
406.95

Type:
Unknown

AlogP:
4.57

Polar Surface Area:
49.85

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4790135

Name:
Tert-Butyl-1-(4-(hydroxymethyl)phenyl)-2-isopropyl-2-oxospiro[indoline-3,3'Show More⌵

Mol. Formula:
C26H32N2O4

M.W.:
436.55

Type:
Unknown

AlogP:
4.76

Polar Surface Area:
70.08

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4789178

Name:
Tert-Butyl-2-isopropyl-1-(4-(methoxycarbonyl)phenyl)-2-oxospiro[indoline-3,Show More⌵

Mol. Formula:
C27H32N2O5

M.W.:
464.56

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
76.15

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4783096

Name:
Tert-Butyl-1-(3-cyanopropyl)-2-isopropyl-2-oxospiro[indoline-3,3'-pyrrolidiShow More⌵

Mol. Formula:
C23H31N3O3

M.W.:
397.52

Type:
Unknown

AlogP:
4.24

Polar Surface Area:
73.64

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4781966

Name:
3-Chloro-3-(1-(3,3-dimethylbutanoyl)-2-isopropyl-2-oxospiro[indoline-3,3'-pShow More⌵

Mol. Formula:
C35H40ClN3O3

M.W.:
586.18

Type:
Unknown

AlogP:
7.32

Polar Surface Area:
60.93

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4584267

Name:
(R)-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)phenyl)-2-isopropylpiperazinShow More⌵

Mol. Formula:
C48H49F3N6O10S2

M.W.:
991.08

Type:
Unknown

AlogP:
7.31

Polar Surface Area:
212.98

HBA:
15

HBD:
5

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

tert-butyl 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

Name:
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Mol. Formula:
C10H15N3O2

M.W.:
209.25

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
58.22

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

1-Chloro-2,5-dimethoxybenzene

Name:
2-chloro-1,4-dimethoxybenzene

Mol. Formula:
C8H9ClO2

M.W.:
172.61

4 activity values

Type:
Unknown

AlogP:
2.36

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA4560439

Name:
2-(thiophen-2-ylsulfonyl)acetonitrile

Mol. Formula:
C6H5NO2S2

M.W.:
187.25

Type:
Unknown

AlogP:
1.05

Polar Surface Area:
57.93

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4558933

Name:
1-(2-methylnaphthalen-1-yl)ethanone

Mol. Formula:
C13H12O

M.W.:
184.24

Type:
Unknown

AlogP:
3.35

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

tert-butyl rel-(3aS,5r,6aR)-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

Name:
tert-butyl 5-(hydroxymethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Mol. Formula:
C13H23NO3

M.W.:
241.33

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA4553049

Name:
3-[(2S)-6-hydroxy-2,5,8-trimethyl-chroman-2-yl]propanoic acid

Mol. Formula:
C15H20O4

M.W.:
264.32

Type:
Unknown

AlogP:
2.96

Polar Surface Area:
66.76

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

1-Boc-octahydropyrrolo[3，4-b]pyridine

Name:
tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

Mol. Formula:
C12H22N2O2

M.W.:
226.32

Type:
Unknown

AlogP:
1.61

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

Name:
pyrrolo[1,2-f][1,2,4]triazine-2,4(1H,3H)-dione

Mol. Formula:
C6H5N3O2

M.W.:
151.12

Type:
Unknown

AlogP:
-0.68

Polar Surface Area:
70.13

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

Indole-3-acetic Acid Methyl Ester

Name:
methyl 2-(1H-indol-3-yl)acetate

Mol. Formula:
C11H11NO2

M.W.:
189.21