Compounds

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2286145

Name:
phenethyl 3-(4-isopropylphenyl)acrylate

Mol. Formula:
C20H22O2

M.W.:
294.39

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2286144

Name:
4-allyl-2-methoxyphenyl 3-(4-isopropylphenyl)acryl
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Mol. Formula:
C22H24O3

M.W.:
336.43

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2286143

Name:
2-phenoxyethyl 3-(4-isopropylphenyl)acrylate

Mol. Formula:
C20H22O3

M.W.:
310.39

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2286142

Name:
2-isopropyl-5-methylphenyl 3-(4-isopropylphenyl)ac
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Mol. Formula:
C22H26O2

M.W.:
322.45

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2286141

Name:
2-isopropyl-4-methylphenyl 3-(4-isopropylphenyl)ac
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Mol. Formula:
C22H26O2

M.W.:
322.45

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2286140

Name:
pentyl 3-(4-isopropylphenyl)acrylate

Mol. Formula:
C17H24O2

M.W.:
260.38

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2286139

Name:
isopropyl 3-(4-isopropylphenyl)acrylate

Mol. Formula:
C15H20O2

M.W.:
232.32

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2286138

Name:
propyl 3-(4-isopropylphenyl)acrylate

Mol. Formula:
C15H20O2

M.W.:
232.32

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2286137

Name:
ethyl 3-(4-isopropylphenyl)acrylate

Cas Number:
128408-02-6

Mol. Formula:
C14H18O2

M.W.:
218.30

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2286136

Name:
isobutyl cinnamate

Cas Number:
122-67-8

Mol. Formula:
C13H16O2

M.W.:
204.27

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2286135

Name:
2-isopropyl-5-methylphenyl 3-(2,4-dichlorophenyl)a
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Mol. Formula:
C19H18Cl2O2

M.W.:
349.26

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2286134

Name:
2-isopropyl-4-methylphenyl 3-(2,4-dichlorophenyl)a
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Mol. Formula:
C19H18Cl2O2

M.W.:
349.26

5 activity values

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2285950

Name:
pentyl 3-(2,4-dichlorophenyl)acrylate

Mol. Formula:
C14H16Cl2O2

M.W.:
287.19

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2285949

Name:
isopropyl 3-(2,4-dichlorophenyl)acrylate

Mol. Formula:
C12H12Cl2O2

M.W.:
259.13

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2285948

Name:
propyl 3-(2,4-dichlorophenyl)acrylate

Mol. Formula:
C12H12Cl2O2

M.W.:
259.13

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2285947

Name:
ethyl 3-(2,4-dichlorophenyl)acrylate

Cas Number:
24393-62-2

Mol. Formula:
C11H10Cl2O2

M.W.:
245.10

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2285946

Name:
methyl 3-(2,4-dichlorophenyl)acrylate

Cas Number:
82475-76-1

Mol. Formula:
C10H8Cl2O2

M.W.:
231.08

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2285945

Name:
(E)-(3,7-dimethylocta-2,6-dienyl)3-(4-chlorophenyl
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Mol. Formula:
C19H23ClO2

M.W.:
318.84

Type:
Small molecule

AlogP:
5.59

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2285944

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

Mol. Formula:
C19H25ClO2

M.W.:
320.86