Compounds

Type:
Unknown

AlogP:
6.36

Polar Surface Area:
70.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4581590

Name:
4,4'-[1,4-Phenylenebis(oxy)]bis(2-tert-butyl-5,6,7
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Mol. Formula:
C30H38N4O2

M.W.:
486.66

Type:
Unknown

AlogP:
7.20

Polar Surface Area:
70.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4454513

Name:
4,4'-[1,4-Phenylenebis(oxy)]bis(2-methyl-5,6,7,8-t
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Mol. Formula:
C24H26N4O2

M.W.:
402.50

7 activity values

Type:
Unknown

AlogP:
5.23

Polar Surface Area:
70.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4450696

Name:
4,4'-[1,4-Phenylenebis(oxy)]bis(2-ethyl-5,6,7,8-te
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Mol. Formula:
C26H30N4O2

M.W.:
430.55

Type:
Unknown

AlogP:
5.73

Polar Surface Area:
70.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4444367

Name:
(R,S)-2-Amino-2-(5-hydroxy-2-methyl-2H-1,2,3-triaz
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Mol. Formula:
C5H8N4O3

M.W.:
172.14

23 activity values

7 unique targets

Type:
Unknown

AlogP:
-1.39

Polar Surface Area:
114.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4438431

Name:
4,4'-[1,4-Phenylenebis(oxy)]bis(2-isopropyl-5,6,7,
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Mol. Formula:
C28H34N4O2

M.W.:
458.61

Type:
Unknown

AlogP:
6.86

Polar Surface Area:
70.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3235239

Name:
(R)-4-(4-Amino-4-carboxybutyl)thiophene-3-carboxyl
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Mol. Formula:
C10H13NO4S

M.W.:
243.28

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
100.62

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3235238

Name:
(R)-2-(4-Amino-4-carboxybutyl)benzoic acid

Mol. Formula:
C12H15NO4

M.W.:
237.25

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3235237

Name:
(R,E)-4-(4-Amino-4-carboxybut-1-en-1-yl)thiophene-
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Mol. Formula:
C10H11NO4S

M.W.:
241.27

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
100.62

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3235236

Name:
(R)-2-(4-Amino-4-carboxybut-1-en-1-yl)benzoic acid

Mol. Formula:
C12H13NO4

M.W.:
235.24

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3221024

Name:
N-Phenyl-4-ethyl-3,4-dihydro-2H-1,2,4-benzothiadia
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Mol. Formula:
C16H17N3O3S

M.W.:
331.40

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
78.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3221023

Name:
N-Ethyl-N-phenyl-4-methyl-3,4-dihy dro-2H-1,2,4-be
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Mol. Formula:
C17H19N3O3S

M.W.:
345.42

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
69.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3221022

Name:
N-Methyl-N-phenyl-4-methyl-3,4-dihydro-2H-1,2,4-be
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Mol. Formula:
C16H17N3O3S

M.W.:
331.40

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
69.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3221021

Name:
N-Phenyl-4-methyl-3,4-dihydro-2H-1,2,4-benzothiadi
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Mol. Formula:
C15H15N3O3S

M.W.:
317.37

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
78.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3221020

Name:
Phenethyl 4-ethyl-3,4-dihydro-2H-1,2,4-benzothiadi
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Mol. Formula:
C18H20N2O4S

M.W.:
360.44

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3221019

Name:
Benzyl 4-ethyl-3,4-dihydro-2H-1,2,4-benzothiadiazi
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Mol. Formula:
C17H18N2O4S

M.W.:
346.41

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3221018

Name:
3-Benzyloxyphenyl 4-ethyl-3,4-dihydro-2H-1,2,4-ben
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Mol. Formula:
C23H22N2O5S

M.W.:
438.51

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
84.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3221017

Name:
2-Benzyloxyphenyl 4-ethyl-3,4-dihydro-2H-1,2,4-ben
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Mol. Formula:
C23H22N2O5S

M.W.:
438.51

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
84.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3221016

Name:
2-Benzyloxyphenyl 4-methyl-3,4-dihydro-2H-1,2,4-be
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Mol. Formula:
C22H20N2O5S

M.W.:
424.48

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
84.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3221015

Name:
2-Ethoxyphenyl 4-ethyl-3,4-dihydro-2H-1,2,4-benzot
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Mol. Formula:
C18H20N2O5S

M.W.:
376.43