Compounds

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3596577

Name:
sodium trisulfide

Mol. Formula:
Na2S3

M.W.:
142.18

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
0.00

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.34

DETAILS

ALA3398241

Name:
(R,Z)-18-(5-(4-hydroxy-3-methoxyphenyl)-2H-tetrazol-2-yl)octadec-9-en-7-yl Show More⌵

Mol. Formula:
C34H48N4O4

M.W.:
576.78

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.86

Polar Surface Area:
99.36

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3398240

Name:
(S,Z)-4-(2-(12-Hydroxyoctadec-9-enyl)-2H-tetrazol-5-yl)-2-methoxyphenol

Mol. Formula:
C26H42N4O3

M.W.:
458.65

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
93.29

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3355307

Name:
3,7-dimethyloct-6-enyl 3-phenylpropanoate

Mol. Formula:
C19H28O2

M.W.:
288.43

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3355306

Name:
3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate

Mol. Formula:
C18H25ClO2

M.W.:
308.85

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3355305

Name:
3,7-dimethyloct-6-enyl 2-p-tolylacetate

Mol. Formula:
C19H28O2

M.W.:
288.43

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3355304

Name:
3,7-dimethyloct-6-enyl 4-methylbenzoate

Mol. Formula:
C18H26O2

M.W.:
274.40

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3355303

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 4-tert-butylphenylcarbamate

Mol. Formula:
C21H31NO2

M.W.:
329.48

Type:
Small molecule

AlogP:
6.23

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3355302

Name:
(Z)-4-tert-butylphenyl 3,7-dimethylocta-2,6-dienylcarbamate

Mol. Formula:
C21H31NO2

M.W.:
329.48

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3355301

Name:
(Z)-1-cyclohexyl-3-(3,7-dimethylocta-2,6-dienyl)urea

Mol. Formula:
C17H30N2O

M.W.:
278.44

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
41.13

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3355300

Name:
(Z)-1-(3-chlorophenyl)-3-(3,7-dimethylocta-2,6-dienyl)urea

Mol. Formula:
C17H23ClN2O

M.W.:
306.84

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
41.13

HBA:
1

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3355299

Name:
(Z)-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropanamide

Mol. Formula:
C19H27NO

M.W.:
285.43

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3355298

Name:
(Z)-2-(4-chlorophenyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide

Mol. Formula:
C18H24ClNO

M.W.:
305.85

Type:
Small molecule

AlogP:
4.69

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3355297

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 3-phenylpropanoate

Mol. Formula:
C19H26O2

M.W.:
286.42

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3355296

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 2-(naphthalen-2-yl)acetate

Mol. Formula:
C22H26O2

M.W.:
322.45

Type:
Small molecule

AlogP:
5.62

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3355295

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 2-(3-iodophenyl)acetate

Mol. Formula:
C18H23IO2

M.W.:
398.28

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3355294

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 2-(4-methoxyphenyl)acetate

Mol. Formula:
C19H26O3

M.W.:
302.41

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3355293

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 2-(4-chlorophenyl)acetate

Mol. Formula:
C18H23ClO2

M.W.:
306.83

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3355292

Name:
(Z)-3,7-dimethylocta-2,6-dienyl 2-p-tolylacetate

Mol. Formula:
C19H26O2

M.W.:
286.42