Compounds

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
53.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1632450

Name:
2-amino-6-tert-butyl-4,5,6,7-tetrahydrobenzo[b]thi
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Cas Number:
42159-76-2

Mol. Formula:
C13H18N2S

M.W.:
234.37

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1632449

Name:
2-amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophen
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Cas Number:
328270-02-6

Mol. Formula:
C11H16N2OS

M.W.:
224.33

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
69.11

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1632448

Name:
2-amino-6-propyl-4,5,6,7-tetrahydrobenzo[b]thiophe
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Cas Number:
350996-91-7

Mol. Formula:
C12H16N2S

M.W.:
220.34

5 activity values

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1632447

Name:
2-amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophen
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Cas Number:
329222-96-0

Mol. Formula:
C11H14N2S

M.W.:
206.31

4 activity values

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA1632446

Name:
2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophe
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Cas Number:
42225-04-7

Mol. Formula:
C10H12N2S

M.W.:
192.29

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1632445

Name:
2-amino-5-ethyl-5-methyl-5,7-dihydro-4H-thieno[2,3
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Mol. Formula:
C11H14N2OS

M.W.:
222.31

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
59.04

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1632444

Name:
2-amino-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]p
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Cas Number:
5705-28-2

Mol. Formula:
C10H12N2OS

M.W.:
208.29

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
59.04

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1632443

Name:
ethyl 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]t
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Cas Number:
95211-67-9

Mol. Formula:
C12H17NO2S

M.W.:
239.34

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
52.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1632052

Name:
2-amino-N-benzyl-4,5,6,7-tetrahydrobenzo[b]thiophe
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Cas Number:
312513-45-4

Mol. Formula:
C16H18N2OS

M.W.:
286.40

3 activity values

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
55.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA1632051

Name:
methyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene
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Cas Number:
108354-78-5

Mol. Formula:
C10H13NO2S

M.W.:
211.29

3 activity values

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
52.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1632050

Name:
1-(2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl
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Cas Number:
65762-96-1

Mol. Formula:
C10H13NOS

M.W.:
195.29

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
43.09

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA1632049

Name:
2-Pyridin-4-yl-5,6,7,8-tetrahydro-3H-benzo[4,5]thi
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Mol. Formula:
C15H13N3OS

M.W.:
283.36

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1632048

Name:
N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl
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Mol. Formula:
C13H16N2OS

M.W.:
248.35

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
52.89

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1632047

Name:
2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carb
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Cas Number:
4651-91-6

Mol. Formula:
C9H10N2S

M.W.:
178.26

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA1632046

Name:
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophe
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Cas Number:
23917-22-8

Mol. Formula:
C10H12N2S

M.W.:
192.29

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
49.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA390336

Name:
ethyl hydrogen4-(phthalimido)butylphosphonate

Mol. Formula:
C14H18NO5P

M.W.:
311.27

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
83.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA227517

Name:
ethyl hydrogen 2-phenylethylphosphonate

Mol. Formula:
C10H15O3P

M.W.:
214.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA227845

Name:
ethyl 3,4,5-trimethoxybenzyl hexylphosphonate

Mol. Formula:
C18H31O6P

M.W.:
374.41

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
63.22

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA387718

Name:
ethyl 3-phenoxybenzyl tetradecylphosphonate

Mol. Formula:
C29H45O4P

M.W.:
488.65