Compounds

(+)-Pulegone

Name:
Pulegone

Mol. Formula:
C10H16O

M.W.:
152.24

88 activity values

10 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

Ethyl Isothiocyanate

Name:
Ethyl isothiocyanate

Mol. Formula:
C3H5NS

M.W.:
87.15

44 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
12.36

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.34

DETAILS

Propyl Isothiocyanate

Name:
propyl isothiocyanate

Mol. Formula:
C4H7NS

M.W.:
101.17

17 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
12.36

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

ALA2251725

Name:
Isoamylene isothiocyanate

Mol. Formula:
C6H9NS

M.W.:
127.21

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
12.36

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

ALA2251724

Name:
Acryloyl isothiocyanate

Mol. Formula:
C4H3NOS

M.W.:
113.14

10 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
29.43

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.29

DETAILS

ALA2251723

Name:
Isovaleryl isothiocyanate

Mol. Formula:
C6H9NOS

M.W.:
143.21

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
29.43

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS

ALA2251722

Name:
Butenyl isothiocyanate

Mol. Formula:
C5H7NS

M.W.:
113.19

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
12.36

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.39

DETAILS

Benzyl Thiocyanate

Name:
benzyl thiocyanate

Mol. Formula:
C8H7NS

M.W.:
149.22

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
23.79

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

1-Phenylethyl Isothiocyanate

Name:
1-phenylethyl isothiocyanate

Mol. Formula:
C9H9NS

M.W.:
163.24

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
12.36

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

Metham sodium

Name:
Metam sodium

Mol. Formula:
C2H4NNaS2

M.W.:
129.19

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
12.03

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.34

DETAILS

2-Nonanone

Name:
2-nonanone

Mol. Formula:
C9H18O

M.W.:
142.24

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

2-Dodecanone

Name:
2-dodecanone

Mol. Formula:
C12H24O

M.W.:
184.32

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

Octyl acetate

Name:
Octylacetate

Mol. Formula:
C10H20O2

M.W.:
172.27

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

2-Undecanone

Name:
2-undecanone

Mol. Formula:
C11H22O

M.W.:
170.30

20 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS