Compounds

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
117.97

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2074976

Name:
Glyco-23-norcholate

Mol. Formula:
C25H41NO6

M.W.:
451.60

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
127.09

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2074975

Name:
Trihydroxycoprostanoic acid

Mol. Formula:
C28H48O5

M.W.:
464.69

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2074974

Name:
Harmol sulfate

Mol. Formula:
C12H12N2O5S

M.W.:
296.30

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA2074915

Name:
23-Nor-cholate

Mol. Formula:
C23H38O5

M.W.:
394.55

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2074914

Name:
Glycotrihydroxycoprostanoic acid

Mol. Formula:
C23H37NO6

M.W.:
423.55

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
127.09

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2074913

Name:
Tauro-23-norcholate

Mol. Formula:
C25H43NO7S

M.W.:
501.69

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
144.16

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2074912

Name:
Taurotrihydroxycoprostanoic acid

Mol. Formula:
C30H51NO9S

M.W.:
601.80

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
181.46

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2074911

Name:
Thyroxine sulfamate

Mol. Formula:
C15H14I4N2O7S

M.W.:
873.97

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074910

Name:
Triiodothyronine sulfamate

Mol. Formula:
C15H15I3N2O7S

M.W.:
748.07

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074809

Name:
Glutathione conjugate of BSP

Mol. Formula:
C30H26Br3N3O16S3

M.W.:
1020.46

4 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074807

Name:
Taurohyodeoxycholate

Mol. Formula:
C26H45NO6S

M.W.:
499.71

3 activity values

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
123.93

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2074805

Name:
6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazole sulfShow More⌵

Mol. Formula:
C16H17N3O4S2

M.W.:
379.46

3 activity values

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
101.41

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2074787

Name:
N-methyl-quinine

Mol. Formula:
C21H27N2O2+

M.W.:
339.46

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
42.35

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2074705

Name:
Androsterone-3-acetate

Mol. Formula:
C21H32O3

M.W.:
332.48

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2074651

Name:
Testosterone-17-glucuronide

Mol. Formula:
C25H36O8

M.W.:
464.56

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
133.52

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2074598

Name:
Androsterone-3-sulfate

Mol. Formula:
C19H30O5S

M.W.:
370.51

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
80.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2074583

Name:
P-Chlorophenacyl-SG

Mol. Formula:
C18H22ClN3O7S

M.W.:
459.91

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
175.89

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1232444

Name:
Estrone-3-glucuronide

Mol. Formula:
C24H30O8

M.W.:
446.50

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
133.52

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1231689

Name:
CRC-220

Mol. Formula:
C29H39N5O7S

M.W.:
601.73