Compounds

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2229471

Name:
[3-(2,2-Dimethyl-2H-chromen-6-yl)propyl]isopropyla
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Mol. Formula:
C17H26ClNO

M.W.:
295.85

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
21.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2229470

Name:
N-((2,2-dimethyl-2H-chromen-5-yl)methyl)propan-2-a
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Mol. Formula:
C15H22ClNO

M.W.:
267.80

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
21.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2229469

Name:
2-(2,2-Dimethyl-2H-chromen-6-yl)ethylamine

Mol. Formula:
C13H18ClNO

M.W.:
239.75

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
35.25

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA2229468

Name:
N-((2,2-dimethyl-2H-chromen-7-yl)methyl)propan-2-a
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Mol. Formula:
C15H22ClNO

M.W.:
267.80

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
21.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2229467

Name:
[4-(1,1-Dimethyl-prop-2-ynyloxy)phenyl]-acetic Aci
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Mol. Formula:
C14H16O3

M.W.:
232.28

Type:
Small molecule

AlogP:
2.19

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2229466

Name:
3-(1,1-Dimethylprop-2-ynyloxy)benzoic Acid Methyl
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Mol. Formula:
C13H14O3

M.W.:
218.25

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA2229463

Name:
[4-(1,1-Dimethylprop-2-ynyloxy)-3-methoxyphenyl]ac
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Mol. Formula:
C16H20O4

M.W.:
276.33

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2229462

Name:
(2,2-Dimethyl-2H-chromen-5-yl)methanol

Mol. Formula:
C12H14O2

M.W.:
190.24

9 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA2229461

Name:
(8-Methoxy-2,2-dimethyl-2H-chromen-6-yl)acetic Aci
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Mol. Formula:
C16H20O4

M.W.:
276.33

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2229459

Name:
2-(8-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethanol

Mol. Formula:
C14H18O3

M.W.:
234.29

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA2229458

Name:
3-[4-(1,1-Dimethylprop-2-ynyloxy)phenyl]propionic
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Mol. Formula:
C15H18O3

M.W.:
246.31

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2229457

Name:
3-(2,2-Dimethyl-2H-chromen-6-yl)propionic Acid Met
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Mol. Formula:
C15H18O3

M.W.:
246.31

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA2229455

Name:
methyl 4-(2-methylbut-3-yn-2-yloxy)benzoate

Cas Number:
118585-44-7

Mol. Formula:
C13H14O3

M.W.:
218.25