Compounds

ALA3138258

Name:
(E)2,10,13-Trimethyl-tetradecahydro-cyclopenta[a]p
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Mol. Formula:
C22H34N2O3

M.W.:
374.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
81.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3137930

Name:
(E,Z)6,17-Dihydroxy-10,13-dimethyl-hexadecahydro-c
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Mol. Formula:
C23H40N2O3

M.W.:
392.58

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
65.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3137925

Name:
(E,Z)10,13-Dimethyl-tetradecahydro-cyclopenta[a]ph
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Mol. Formula:
C23H36N2O3

M.W.:
388.55

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
58.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3137924

Name:
(E)4,10,13-Trimethyl-tetradecahydro-cyclopenta[a]p
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Mol. Formula:
C22H34N2O3

M.W.:
374.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
81.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2093999

Name:
(E,Z)10,13-Dimethyl-tetradecahydro-cyclopenta[a]ph
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Cas Number:
203737-93-3

Mol. Formula:
C21H32N2O3

M.W.:
360.50

8 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
81.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2068987

Name:
(E)-3-((3S,5R,10S,13S,14S,17S)-3,14-Dihydroxy-10,1
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Mol. Formula:
C26H43NO4

M.W.:
433.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
70.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2068917

Name:
(E)-3-((3S,5R,10S,13R,14S,17R)-3,14-Dihydroxy-10,1
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Mol. Formula:
C23H36O4

M.W.:
376.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2068911

Name:
(E)-3-((3S,5R,10S,13R,14S,17R)-3,14-Dihydroxy-10,1
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Mol. Formula:
C26H43NO4

M.W.:
433.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
70.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA168713

Name:
methyl 18-[6-(2-{2-[4,5-dihydroxy-3-(3,4,5-trihydr
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Mol. Formula:
C50H82O17

M.W.:
955.19

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
263.75

HBA:
17

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA406262

Name:
Saponin derivative

Mol. Formula:
C112H184O44

M.W.:
2234.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA318786

Name:
4-[(S)-1-((2S,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl-
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Mol. Formula:
C23H36O3

M.W.:
360.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA104027

Name:
(E)-(S)-4-((2S,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl
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Mol. Formula:
C26H43NO4

M.W.:
433.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA321090

Name:
(E)-(R)-4-((2R,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl
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Mol. Formula:
C26H43NO4

M.W.:
433.63

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA319670

Name:
4-[(R)-1-((2R,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl-
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Mol. Formula:
C23H34O4

M.W.:
374.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA323301

Name:
[(1R,4bR,7S,8aR)-7-Hydroxy-1,4b,8,8-tetramethyl-10
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Mol. Formula:
C24H39NO4

M.W.:
405.58

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA10078

Name:
Acetic acid 2-(1-oxo-1,2,3,4-tetrahydro-1lambda*4*
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Mol. Formula:
C19H19N3O3S2

M.W.:
401.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
80.07

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS