Compounds

Actein

Name:
SID17389200

Mol. Formula:
C37H56O11

M.W.:
676.84

59 activity values

23 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
156.67

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2373279

Name:
SID17389069

Mol. Formula:
C35H54O8

M.W.:
602.81

15 activity values

12 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
110.14

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2146046

Name:
SID17388739

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1613350

Name:
SID17390011

Mol. Formula:
C4H8Cl2O

M.W.:
143.01

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1612246

Name:
SID17390034

Mol. Formula:
C17H22ClN3

M.W.:
303.84

57 activity values

19 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
30.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1612004

Name:
SID17388841

Mol. Formula:
C7H9NO

M.W.:
123.15

268 activity values

109 unique targets

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
35.25

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

3,3′-Dichlorobenzidine dihydrochloride

Name:
SID17389933

Mol. Formula:
C12H12Cl4N2

M.W.:
326.05

41 activity values

20 unique targets

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
52.04

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

Basic Fuchsin

Name:
SID17389739

Mol. Formula:
C19H18ClN3

M.W.:
323.83

139 activity values

96 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
75.89

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

methyl isocyanate

Name:
SID17388916

Mol. Formula:
C2H3NO

M.W.:
57.05

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.05

Polar Surface Area:
29.43

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.28

DETAILS

4′-Methylacetanilide

Name:
SID17388874

Mol. Formula:
C9H11NO

M.W.:
149.19

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

Acetoacetanilide

Name:
SID17389206

Mol. Formula:
C10H11NO2

M.W.:
177.20

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
46.17

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

TRixylyl phosphate

Name:
SID17388674

Mol. Formula:
C24H27O4P

M.W.:
410.45

24 activity values

18 unique targets

Type:
Small molecule

AlogP:
7.18

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

Pentaerythritol triacrylate

Name:
SID17388790

Mol. Formula:
C14H18O7

M.W.:
298.29

86 activity values

24 unique targets

Type:
Small molecule

AlogP:
0.15

Polar Surface Area:
99.13

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1602127

Name:
SID17388846

Mol. Formula:
C24H28O4

M.W.:
380.48

21 activity values

15 unique targets

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
74.60

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

4-Nitrosodiphenylamine

Name:
SID17389779

Mol. Formula:
C12H10N2O

M.W.:
198.22

88 activity values

28 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
41.46

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

4-Nitrobenzoyl chloride

Name:
SID17388769

Mol. Formula:
C7H4ClNO3

M.W.:
185.57

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
60.21

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1598495

Name:
SID17389960

Mol. Formula:
H14CoO11S

M.W.:
281.10

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1597694

Name:
SID17389708

Mol. Formula:
C10H10Cl2Ti

M.W.:
248.96

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

4-Pentenenitrile

Name:
SID17389231

Mol. Formula:
C5H7N

M.W.:
81.12

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
23.79

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.36

DETAILS

p-Benzoquinone dioxime

Name:
SID17389745

Mol. Formula:
C6H6N2O2

M.W.:
138.13

33 activity values

10 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
65.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.29

DETAILS