Compounds

Type:
Small molecule

AlogP:
-0.57

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4209647

Name:
Botrysphin B; 14-beta-hydroxyisopimar-8,15-dien-11-one

Mol. Formula:
C20H30O2

M.W.:
302.46

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4209202

Name:
Sphaeropsidone

Mol. Formula:
C7H8O4

M.W.:
156.14

Type:
Small molecule

AlogP:
-0.77

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2115456

Name:
2-Isothiocyanato-6-methanesulfonyl-bicyclo[2.2.1]heptane

Mol. Formula:
C9H13NO2S2

M.W.:
231.34

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
46.50

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2115455

Name:
1-(6-Isothiocyanato-bicyclo[2.2.1]hept-2-yl)-ethanone

Mol. Formula:
C10H13NOS

M.W.:
195.29

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
29.43

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA2115020

Name:
2-Isothiocyanato-6-methanesulfonyl-bicyclo[2.2.1]heptane

Mol. Formula:
C9H13NO2S2

M.W.:
231.34

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
46.50

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2115013

Name:
1-(6-Isothiocyanato-bicyclo[2.2.1]hept-2-yl)-ethanone

Mol. Formula:
C10H13NOS

M.W.:
195.29

14 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
29.43

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA1632418

Name:
trans-deca-9-en-4,6-diyne-2,3,8-triol

Mol. Formula:
C10H12O3

M.W.:
180.20

Type:
Small molecule

AlogP:
-0.72

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1632417

Name:
trans-heptadeca-4,6-diyne-2,3,8-triol

Mol. Formula:
C17H28O3

M.W.:
280.41

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA1632416

Name:
trans-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol

Mol. Formula:
C17H24O3

M.W.:
276.38

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1630015

Name:
(2S,3R)-heptadecane-2,3,8-triol

Mol. Formula:
C17H36O3

M.W.:
288.47

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1630014

Name:
cis-trideca-4,6-diyne-2,3,8-triol

Mol. Formula:
C13H20O3

M.W.:
224.30

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1630013

Name:
cis-heptadeca-4,6-diyne-2,3,8-triol

Mol. Formula:
C17H28O3

M.W.:
280.41

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA1630012

Name:
cis-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol

Mol. Formula:
C17H24O3

M.W.:
276.38

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1630011

Name:
trans-9-phenylnona-4,6-diyne-2,3,8-triol

Mol. Formula:
C15H16O3

M.W.:
244.29

Type:
Small molecule

AlogP:
0.34

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1630010

Name:
trans-1-phenylocta-2,4-diyne-1,6,7-triol

Mol. Formula:
C14H14O3

M.W.:
230.26

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1630009

Name:
trans-1-cyclohexylocta-2,4-diyne-1,6,7-triol

Mol. Formula:
C14H20O3

M.W.:
236.31

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1630008

Name:
trans-10-methylundeca-9-en-4,6-diyne-2,3,8-triol

Mol. Formula:
C12H16O3

M.W.:
208.26

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1630007

Name:
trans-tetradeca-4,6-diyne-2,3,8-triol

Mol. Formula:
C14H22O3

M.W.:
238.33

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1630006

Name:
trans-trideca-9-en-4,6-diyne-2,3,8-triol

Mol. Formula:
C13H18O3

M.W.:
222.28