Compounds

Type:
Small molecule

AlogP:
-0.36

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3736331

Name:
(1S,2S,3S,6R)-6-(pentan-3-ylamino)cyclohex-4-ene-1
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Mol. Formula:
C11H22ClNO3

M.W.:
251.75

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3735278

Name:
(1S,2S,3S,6R)-6-(cyclohexylmethylamino)cyclohex-4-
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Mol. Formula:
C13H24ClNO3

M.W.:
277.79

8 activity values

Type:
Small molecule

AlogP:
0.18

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3736234

Name:
(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-
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Mol. Formula:
C12H24ClNO3

M.W.:
265.78

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3736333

Name:
(1S,2S,3S,6R)-6-(isobutylamino)cyclohex-4-ene-1,2,
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Mol. Formula:
C10H20ClNO3

M.W.:
237.73

Type:
Small molecule

AlogP:
-0.75

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3736274

Name:
(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-t
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Mol. Formula:
C16H32ClNO3

M.W.:
321.89

8 activity values

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3736317

Name:
(1S,2S,3S,6R)-6-(hexylamino)cyclohex-4-ene-1,2,3-t
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Mol. Formula:
C12H24ClNO3

M.W.:
265.78

Type:
Small molecule

AlogP:
0.18

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3736146

Name:
(1S,2S,3S,6R)-6-(pentylamino)cyclohex-4-ene-1,2,3-
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Mol. Formula:
C11H22ClNO3

M.W.:
251.75

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3735277

Name:
(1S,2S,3S,6R)-6-(butylamino)cyclohex-4-ene-1,2,3-t
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Mol. Formula:
C10H20ClNO3

M.W.:
237.73

Type:
Small molecule

AlogP:
-0.60

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3735383

Name:
(1S,2S,3S,6R)-6-(octylamino)cyclohex-4-ene-1,2,3-t
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Mol. Formula:
C14H28ClNO3

M.W.:
293.84

9 activity values

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3735899

Name:
6-deoxy-N-octyl-4-epi-beta-valienamine hydrochlori
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Mol. Formula:
C15H30ClNO3

M.W.:
307.86

3 unique targets

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4081472

Name:
(2S,3S,4S,5R)-3-Hydroxymethyl-2-pentylpiperidine-4
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Mol. Formula:
C11H23NO3

M.W.:
217.31

2 activity values

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4438366

Name:
(3S,4R,5R,7R)-7-butylazepane-3,4,5-triol

Mol. Formula:
C10H21NO3

M.W.:
203.28

1 activity values

Type:
Unknown

AlogP:
-0.38

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4288931

Name:
(2R,3R,4S,5R)-3-Hydroxymethyl-2-nonylpiperidine-4,
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Mol. Formula:
C15H31NO3

M.W.:
273.42

4 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4284436

Name:
(2R,3R,4S,5R)-3-Hydroxymethyl-2-(2-phenylethyl)pip
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Mol. Formula:
C14H21NO3

M.W.:
251.33

4 unique targets

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4281031

Name:
(2R,3R,4S,5R)-3-Hydroxymethyl-2-methylpiperidine-4
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Mol. Formula:
C7H15NO3

M.W.:
161.20

4 unique targets

Type:
Small molecule

AlogP:
-1.69

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4099495

Name:
(2S,3R,4S,5R)-3-Hydroxymethyl-2-pentylpiperidine-4
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Mol. Formula:
C11H23NO3

M.W.:
217.31

2 activity values

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3771185

Name:
N-(4-((2R,3R,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl
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Mol. Formula:
C22H33N3O5S

M.W.:
451.59

11 activity values

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
122.13

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3770764

Name:
(3R,4S,5R,6R)-6-(2-hydroxyethyl)-5-(hydroxymethyl)
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Mol. Formula:
C8H17NO4

M.W.:
191.23

Type:
Small molecule

AlogP:
-2.33

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2333306

Name:
N,N-bis(7-(5-(dimethylamino)naphthalene-1-sulfonam
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Mol. Formula:
C53H82N6O9S2

M.W.:
1011.41

1 activity values