Compounds

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2289544

Name:
6,7-dimethoxy-2,2,5-trimethyl-2H-chromene

Cas Number:
117902-89-3

Mol. Formula:
C14H18O3

M.W.:
234.29

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2289543

Name:
7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene

Cas Number:
65383-73-5

Mol. Formula:
C14H18O3

M.W.:
234.29

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2289542

Name:
6-methoxy-2,2,5-trimethyl-7-propoxy-2H-chromene

Cas Number:
120623-22-5

Mol. Formula:
C16H22O3

M.W.:
262.35

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2289541

Name:
6-methoxy-2,2,5-trimethyl-7-(prop-2-ynyloxy)-2H-ch
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Cas Number:
117902-88-2

Mol. Formula:
C16H18O3

M.W.:
258.32

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2289540

Name:
7-sec-butoxy-6-methoxy-2,2,5-trimethyl-2H-chromene

Mol. Formula:
C17H24O3

M.W.:
276.38

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2289539

Name:
7-(cyclopentyloxy)-6-methoxy-2,2,5-trimethyl-2H-ch
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Cas Number:
120623-24-7

Mol. Formula:
C18H24O3

M.W.:
288.39

3 activity values

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2289538

Name:
6-ethoxy-7-methoxy-2,2,5-trimethyl-2H-chromene

Cas Number:
117902-80-4

Mol. Formula:
C15H20O3

M.W.:
248.32

4 activity values

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
27.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2269845

Name:
3-Methyl-2-cyclopropyl-4-oxo-6,7,8,8a-tetrahydro-4
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Mol. Formula:
C11H15NO2

M.W.:
193.25

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
29.54

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA2269844

Name:
N-[2-Methyl-4-(3-phenoxyphenyl)-3-oxopentanoyl]pyr
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Mol. Formula:
C22H25NO3

M.W.:
351.45

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2269843

Name:
5-[1-(2,5-Dihydro-1H-pyrrolyl)octylydene]-2,2-dime
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Mol. Formula:
C18H27NO4

M.W.:
321.42

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
55.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2269842

Name:
N-[2,2-Dimethyl-4-(3-phenoxyphenyl)-3-oxopentanoyl
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Mol. Formula:
C23H27NO3

M.W.:
365.47

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2269841

Name:
N-(3-Oxodecanoyl)-2-pyrrolidinone

Mol. Formula:
C14H23NO3

M.W.:
253.34

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
54.45

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2269840

Name:
N-Octanoyl-3-pyrroline

Mol. Formula:
C12H21NO

M.W.:
195.31

15 activity values

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
20.31

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2269839

Name:
N-(2-Methyl-3-hydroxydecanoyl)-2-pyrrolidinone

Mol. Formula:
C15H27NO3

M.W.:
269.38

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2269838

Name:
N-(2-Methyl-3-oxodecanoyl)-2-pyrrolidinone

Mol. Formula:
C15H25NO3

M.W.:
267.37

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
54.45

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2252930

Name:
Paraherquamide B

Mol. Formula:
C27H33N3O4

M.W.:
463.58

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
71.11

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2252929

Name:
Paraherquamide E

Cas Number:
125600-53-5

Mol. Formula:
C28H35N3O4

M.W.:
477.61

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
71.11

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2252928

Name:
N-oxide Paraherquamide

Mol. Formula:
C28H35N3O6

M.W.:
509.60

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
111.16

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2252927

Name:
(1'R,3R,3'S,7'S,12'R)-12'-hydroxy-4',4',7,7,12',14
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Mol. Formula:
C28H33N3O6

M.W.:
507.59