Compounds

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2287241

Name:
alpha-Elemol

Cas Number:
639-99-6

Mol. Formula:
C15H26O

M.W.:
222.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4208995

Name:
(+/-)-Tatarinoid D; (3R*,4R*,5R*)-5-(3,4-dimethoxy
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Mol. Formula:
C22H26O6

M.W.:
386.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
63.22

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2270891

Name:
(2-(2,3,4-trifluorophenylimino)thiazolidine-4,4-di
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Mol. Formula:
C11H11F3N2O2S

M.W.:
292.28

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2270890

Name:
(2-(2,3,4-trifluorophenylimino)oxazolidine-4,4-diy
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Mol. Formula:
C11H11F3N2O3

M.W.:
276.21

Type:
Small molecule

AlogP:
0.43

Polar Surface Area:
74.08

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2270889

Name:
(2-(3-chloro-4-fluorophenylimino)thiazolidine-4,4-
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Mol. Formula:
C11H12ClFN2O2S

M.W.:
290.75

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2270665

Name:
(2-(3-chloro-4-fluorophenylimino)oxazolidine-4,4-d
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Mol. Formula:
C11H12ClFN2O3

M.W.:
274.68

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
74.08

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2270664

Name:
(2-(2,4-difluorophenylimino)thiazolidine-4,4-diyl)
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Mol. Formula:
C11H12F2N2O2S

M.W.:
274.29

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2270663

Name:
(2-(2,4-difluorophenylimino)oxazolidine-4,4-diyl)d
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Mol. Formula:
C11H12F2N2O3

M.W.:
258.22

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
74.08

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2270662

Name:
(2-(4-fluorophenylimino)thiazolidine-4,4-diyl)dime
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Mol. Formula:
C11H13FN2O2S

M.W.:
256.30

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2270661

Name:
(2-(4-fluorophenylimino)oxazolidine-4,4-diyl)dimet
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Mol. Formula:
C11H13FN2O3

M.W.:
240.23

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
74.08

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2270660

Name:
(2-(2-fluorophenylimino)thiazolidine-4,4-diyl)dime
Show More⌵

Mol. Formula:
C11H13FN2O2S

M.W.:
256.30

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2270659

Name:
(2-(2-fluorophenylimino)oxazolidine-4,4-diyl)dimet
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Cas Number:
380304-39-2

Mol. Formula:
C11H13FN2O3

M.W.:
240.23

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
74.08

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2270395

Name:
ethylene glycol diformate

Cas Number:
629-15-2

Mol. Formula:
C4H6O4

M.W.:
118.09

Type:
Small molecule

AlogP:
-0.67

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2270394

Name:
butyl formate

Cas Number:
592-84-7

Mol. Formula:
C5H10O2

M.W.:
102.13

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2270393

Name:
propylformate

Cas Number:
110-74-7

Mol. Formula:
C4H8O2

M.W.:
88.11

Type:
Small molecule

AlogP:
0.57

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.37

DETAILS

ALA2270392

Name:
heptyl formate

Cas Number:
112-23-2

Mol. Formula:
C8H16O2

M.W.:
144.21

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2270391

Name:
hexyl formate

Cas Number:
629-33-4

Mol. Formula:
C7H14O2

M.W.:
130.19