Compounds

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA3938397

Name:
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)biphenyl-2-ol

Mol. Formula:
C15H10F6O2

M.W.:
336.23

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3929350

Name:
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)biphenyl-4-ol

Mol. Formula:
C15H10F6O2

M.W.:
336.23

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3928298

Name:
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenol

Mol. Formula:
C10H8F6O2

M.W.:
274.16

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3901405

Name:
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)biphenyl-3-ol

Mol. Formula:
C15H10F6O2

M.W.:
336.23

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA109876

Name:
(S)-2-[(S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C17H31N3O6

M.W.:
373.45

Type:
Protein

AlogP:
-0.67

Polar Surface Area:
133.83

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA323167

Name:
(S)-2-[(R)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C16H29N3O6

M.W.:
359.42

Type:
Protein

AlogP:
-0.76

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA113027

Name:
(S)-2-[2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-2-methyl-propionylamiShow More⌵

Mol. Formula:
C14H25N3O6

M.W.:
331.37

Type:
Protein

AlogP:
-1.40

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA327049

Name:
(S)-2-[3-((S)-2-Acetylamino-3-hydroxy-propionylamino)-benzoylamino]-3-methyShow More⌵

Mol. Formula:
C17H23N3O6

M.W.:
365.39

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA112103

Name:
(S)-2-[4-((S)-2-Acetylamino-3-hydroxy-propionylamino)-benzoylamino]-3-methyShow More⌵

Mol. Formula:
C17H23N3O6

M.W.:
365.39

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA110417

Name:
(S)-2-[(S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C16H29N3O6

M.W.:
359.42

4 activity values

2 unique targets

Type:
Protein

AlogP:
-0.76

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA442200

Name:
(S)-2-[(S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C17H29N7O6

M.W.:
427.46

Type:
Protein

AlogP:
-1.73

Polar Surface Area:
188.29

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA113629

Name:
(S)-2-[(S)-2-((R)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C16H29N3O6

M.W.:
359.42

Type:
Protein

AlogP:
-0.76

Polar Surface Area:
144.83

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA446108

Name:
(S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3-hydroxy-propionylamino]-4-methyShow More⌵

Mol. Formula:
C17H31N3O6

M.W.:
373.45

Type:
Protein

AlogP:
-0.42

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA324280

Name:
(S)-2-{(S)-2-[((S)-2-Acetylamino-3-hydroxy-propionyl)-methyl-amino]-4-methyShow More⌵

Mol. Formula:
C17H31N3O6

M.W.:
373.45

Type:
Protein

AlogP:
-0.42

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA112802

Name:
(R)-2-[(S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-4-methyl-pentanoyShow More⌵

Mol. Formula:
C16H29N3O6

M.W.:
359.42