Compounds

Type:
Unknown

AlogP:
4.46

Polar Surface Area:
68.31

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4459868

Name:
(E)-Methyl 2-((1'S,6'S,7'S,8a'S)-6'-ethyl-4-methoxy-1-methyl-3-oxo-3',5',6'Show More⌵

Mol. Formula:
C24H32N2O5

M.W.:
428.53

3 activity values

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
68.31

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4174890

Name:
(R)-N-((S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-2-Show More⌵

Mol. Formula:
C28H38N8O5

M.W.:
566.66

Type:
Small molecule

AlogP:
-0.81

Polar Surface Area:
229.75

HBA:
7

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4173234

Name:
(S)-2-amino-N-((R)-1-((S)-4-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1Show More⌵

Mol. Formula:
C30H35N5O5

M.W.:
545.64

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
167.85

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4169811

Name:
(S)-2-amino-N-((R)-1-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1Show More⌵

Mol. Formula:
C30H35N5O5

M.W.:
545.64

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
167.85

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4166388

Name:
(S)-2-amino-N-((R)-1-((S)-4-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1Show More⌵

Mol. Formula:
C31H37N5O5

M.W.:
559.67

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
159.06

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4165323

Name:
(R)-N-((S)-4-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1H-naphtho[2,1-cShow More⌵

Mol. Formula:
C33H42N8O5

M.W.:
630.75

Type:
Small molecule

AlogP:
0.34

Polar Surface Area:
229.75

HBA:
7

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4164236

Name:
(R)-N-((S)-2-(2-amino-2-oxoethyl)-8-bromo-3-oxo-2,3,4,5-tetrahydro-1H-benzoShow More⌵

Mol. Formula:
C29H39BrN8O5

M.W.:
659.59

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
229.75

HBA:
7

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4161890

Name:
(R)-N-((S)-2-(2-amino-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1H-naphtho[1,2-cShow More⌵

Mol. Formula:
C33H42N8O5

M.W.:
630.75

Type:
Small molecule

AlogP:
0.34

Polar Surface Area:
229.75

HBA:
7

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3622715

Name:
8alpha-H-2beta-Allyl-2alpha-methoxymethyl-salvinorin ether

Mol. Formula:
C26H34O7

M.W.:
458.55

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3622714

Name:
8beta-H-2beta-Allyl-2alpha-methoxymethyl-salvinorin ether

Mol. Formula:
C26H34O7

M.W.:
458.55

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3622711

Name:
8beta-H-2beta-Ethyl-2alpha-methoxymethyl-salvinorin ether

Mol. Formula:
C25H34O7

M.W.:
446.54

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3622710

Name:
8alpha-H-2beta-Ethyl-2alpha-methoxymethyl-salvinorin ether

Mol. Formula:
C25H34O7

M.W.:
446.54

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3613172

Name:
N-[(2S,4aS,7aR,12aR,14R)-5-(cyclopropylmethyl)-9-hydroxy-2,3,4,4a,5,6,7,12-Show More⌵

Mol. Formula:
C32H41ClN2O2

M.W.:
521.15

Type:
Small molecule

AlogP:
5.32

Polar Surface Area:
43.78

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3613171

Name:
(E)-N-[(2S,4aS,7aR,12aR,14R)-5-(cyclopropylmethyl)-9-hydroxy-2,3,4,4a,5,6,7Show More⌵

Mol. Formula:
C30H37ClN2O3

M.W.:
509.09

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
56.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3613170

Name:
N-[(2S,4aS,7aR,12aR,14S)-5-(cyclopropylmethyl)-9-hydroxy-2,4a,5,6,7,12-hexaShow More⌵

Mol. Formula:
C30H35ClN2O2

M.W.:
491.08

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
43.78

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3613169

Name:
N-[(2S,4aS,7aR,12aR,14S)-5-(cyclopropylmethyl)-9-hydroxy-2,4a,5,6,7,12-hexaShow More⌵

Mol. Formula:
C41H52N2O6S

M.W.:
700.94

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
43.78

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3613168

Name:
N-[(2S,4aS,7aR,12aR,14S)-5-(cyclopropylmethyl)-9-hydroxy-2,4a,5,6,7,12-hexaShow More⌵

Mol. Formula:
C42H54N2O6S

M.W.:
714.97