Compounds

Type:
Small molecule

AlogP:
0.27

Polar Surface Area:
163.53

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

(1R,2R)-(−)-Pseudoephedrine

Name:
2-Methylamino-1-phenyl-propan-1-ol

Mol. Formula:
C10H15NO

M.W.:
165.24

5 activity values

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

2-Chloro-4-nitrophenol

Name:
2-Chloro-4-nitro-phenol

Mol. Formula:
C6H4ClNO3

M.W.:
173.55

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
63.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

4-Amylphenol

Name:
4-Pentyl-phenol

Mol. Formula:
C11H16O

M.W.:
164.25

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

4-Nitrobenzyl Alcohol

Name:
(4-Nitro-phenyl)-methanol

Mol. Formula:
C7H7NO3

M.W.:
153.14

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
63.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

(S)-(−)-1-Phenyl-1-butanol

Name:
1-Phenyl-butan-1-ol

Mol. Formula:
C10H14O

M.W.:
150.22

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA150465

Name:
N-(4-Chloro-phenyl)-hydroxylamine

Mol. Formula:
C6H6ClNO

M.W.:
143.57

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA150956

Name:
1-Phenyl-pentan-1-ol

Mol. Formula:
C11H16O

M.W.:
164.25

4 activity values

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

4-Butylbenzyl alcohol

Name:
(4-Butyl-phenyl)-methanol

Mol. Formula:
C11H16O

M.W.:
164.25

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA155164

Name:
(4-Pentyl-phenyl)-methanol

Mol. Formula:
C12H18O

M.W.:
178.27

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA150411

Name:
N-Methyl-N-phenyl-hydroxylamine

Mol. Formula:
C7H9NO

M.W.:
123.15

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA358605

Name:
N-Phenyl-N-propyl-hydroxylamine

Mol. Formula:
C9H13NO

M.W.:
151.21

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

1,2,3,4-Tetrahydro-1-naphthol

Name:
1,2,3,4-Tetrahydro-naphthalen-1-ol

Mol. Formula:
C10H12O

M.W.:
148.21

4 activity values

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

4-(1-Adamantyl)phenol

Name:
4-Adamantan-1-yl-phenol

Mol. Formula:
C16H20O

M.W.:
228.34

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

Furan-3-methanol

Name:
Furan-3-yl-methanol

Mol. Formula:
C5H6O2

M.W.:
98.10

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
33.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

2-Naphthalenemethanol

Name:
Naphthalen-2-yl-methanol

Mol. Formula:
C11H10O

M.W.:
158.20

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA357080

Name:
2-Methylamino-1-phenyl-propan-1-ol

Mol. Formula:
C10H15NO

M.W.:
165.24

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

Indole-3-carbinol

Name:
1H-indol-3-ylmethanol

Mol. Formula:
C9H9NO

M.W.:
147.18

60 activity values

33 unique targets

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
36.02

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

1-Naphthalenemethanol

Name:
Naphthalen-1-yl-methanol

Mol. Formula:
C11H10O

M.W.:
158.20

4 activity values

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

4-Heptylphenol

Name:
4-Heptyl-phenol

Mol. Formula:
C13H20O

M.W.:
192.30

5 activity values