Compounds

ALA3527045

Name:
17-epiestriol-17-glucuronide

Mol. Formula:
C24H32O9

M.W.:
464.51

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
156.91

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3526999

Name:
17-epiestriol-3-glucuronide

Mol. Formula:
C24H32O9

M.W.:
464.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.15

Polar Surface Area:
156.91

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3526998

Name:
17-epiestriol-16-glucuronide

Mol. Formula:
C24H32O9

M.W.:
464.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
156.91

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3526849

Name:
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-(4-((6-methoxy-1-methyl-1H-benzo[d]iShow More⌵

Mol. Formula:
C26H27N3O10S

M.W.:
573.58

21 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
180.88

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3526754

Name:
(2S,3S,4S,5R,6R)-6-((1-carboxy-2-(4-((6-methoxy-1-methyl-1H-benzo[d]imidazoShow More⌵

Mol. Formula:
C26H29N3O11S

M.W.:
591.60

15 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
209.90

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA2448549

Name:
(1R)-2,2-dimethyl-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyltricyclo[5.4.0.02,9]unShow More⌵

Mol. Formula:
C19H34O

M.W.:
278.48

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1908107

Name:
(R)-Oxazepam

Mol. Formula:
C15H11ClN2O2

M.W.:
286.72

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
61.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA1908079

Name:
16beta-Hydroxyestrone

Mol. Formula:
C18H22O3

M.W.:
286.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

16-Epiestriol

Name:
16alpha-Hydroxy-17alpha-estradiol

Mol. Formula:
C18H24O3

M.W.:
288.39

38 activity values

13 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1908061

Name:
Digitoxigenin monodigitoxoside

Mol. Formula:
C29H44O7

M.W.:
504.66

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
105.45

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1908060

Name:
Digitoxigenin bisdigitoxoside

Mol. Formula:
C35H54O10

M.W.:
634.81

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
144.14

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1908051

Name:
5beta-Pregnene-11a-ol-3,20-dione

Mol. Formula:
C21H30O3

M.W.:
330.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1908050

Name:
5beta-Pregnane-3a,6a-diol-20-one

Mol. Formula:
C21H34O3

M.W.:
334.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

Epipregnanolone

Name:
5beta-Pregnan-3beta-ol-20-one

Mol. Formula:
C21H34O2

M.W.:
318.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1908024

Name:
5-ethyl-5-(p-OH-phenyl)barbituric Acid

Mol. Formula:
C12H12N2O4

M.W.:
248.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
95.50

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

16α-Hydroxyandrostenedione

Name:
4-Androsten-16alpha-ol-3,17dione

Mol. Formula:
C19H26O3

M.W.:
302.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

19-Hydroxy Cholesterol

Name:
19-Hydroxycholesterol

Mol. Formula:
C27H46O2

M.W.:
402.66

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
6.36

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1908007

Name:
17beta-Hydroxycholesterol

Mol. Formula:
C27H46O2

M.W.:
402.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.50

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1908006

Name:
17alpha-Methyl-4-androsten-11alpha,17beta-diol-3-one

Mol. Formula:
C20H30O3

M.W.:
318.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

16α-Hydroxy Progesterone

Name:
16a-Hydroxyprogesterone

Mol. Formula:
C21H30O3

M.W.:
330.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS