Compounds

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

ALA3527600

Name:
16-epiestriol-16-glucuronide

Mol. Formula:
C24H32O9

M.W.:
464.51

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

ALA3527578

Name:
1-(4-chlorophenyl)-3-(4,5-dichloro-2-hydroxyphenyl)urea

Mol. Formula:
C13H9Cl3N2O2

M.W.:
331.59

19 activity values

15 unique targets

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
61.36

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3527099

Name:
16-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

ALA3526805

Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-(9-methoxy-8-oxo-8H-[1,3]dioxolo[4,5Show More⌵

Mol. Formula:
C23H20O12

M.W.:
488.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
174.35

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

Hyocholic Acid

Name:
Hyocholic Acid

Mol. Formula:
C24H40O5

M.W.:
408.58

70 activity values

63 unique targets

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1908057

Name:
8-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908056

Name:
8-Hydroxy-2-AAF

Mol. Formula:
C15H13NO2

M.W.:
239.27

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

7-Hydroxybenzo[a]pyrene

Name:
7-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908054

Name:
7-Hydroxy-2-AAF

Mol. Formula:
C15H13NO2

M.W.:
239.27

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1908052

Name:
6-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908038

Name:
5beta-Etiocholanic Acid

Mol. Formula:
C20H32O3

M.W.:
320.47

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1908023

Name:
5-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908022

Name:
5-Hydroxy-2-AAF

Mol. Formula:
C15H13NO2

M.W.:
239.27

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1908017

Name:
4-Hydroxyretinoic Acid methylester

Mol. Formula:
C21H30O3

M.W.:
330.47

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA1908016

Name:
4-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908011

Name:
2-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908002

Name:
12-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908001

Name:
11-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1908000

Name:
10-Hydroxybenzo[a]pyrene

Mol. Formula:
C20H12O

M.W.:
268.31