Compounds

Type:
Small molecule

AlogP:
-1.09

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3247543

Name:
cis-1,4-di-aminocyclohexane-1-carboxylic acid

Mol. Formula:
C7H14N2O2

M.W.:
158.20

Type:
Small molecule

AlogP:
-0.33

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3247542

Name:
trans-1,4-diaminocyclohexane-1-carboxylic acid

Mol. Formula:
C7H14N2O2

M.W.:
158.20

Type:
Small molecule

AlogP:
-0.33

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3247541

Name:
DL-2-Methyl-2,4-diaminobutyric Acid Hydrochloride

Mol. Formula:
C5H13ClN2O2

M.W.:
168.62

Type:
Small molecule

AlogP:
-0.86

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3247540

Name:
DL-alpha-Methyllysine Hydrochloride

Mol. Formula:
C7H17ClN2O2

M.W.:
196.68

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3247539

Name:
1-(5-Tetrazolyl)-1,4-butanediamine Hydrochloride

Mol. Formula:
C5H13ClN6

M.W.:
192.65

2 unique targets

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
106.50

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3247538

Name:
(+/-)-beta-Hydroxyornithine

Mol. Formula:
C5H12N2O3

M.W.:
148.16

Type:
Small molecule

AlogP:
-1.89

Polar Surface Area:
109.57

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3247536

Name:
(+/-)-alpha-Hydroxymethylornithine Monohydrochloride

Mol. Formula:
C6H15ClN2O3

M.W.:
198.65

Type:
Small molecule

AlogP:
-1.50

Polar Surface Area:
109.57

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

alpha-Methylornithine hydorchloride

Name:
DL-alpha-Methylornithine hydrochloride

Mol. Formula:
C6H15ClN2O2

M.W.:
182.65

2 activity values

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3247534

Name:
(-)-(R)-alpha-Methylornithine hydrochloride

Mol. Formula:
C6H15ClN2O2

M.W.:
182.65

2 unique targets

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3247533

Name:
(+)-(S)-alpha-Methylornithine Hydrochloride

Mol. Formula:
C6H15ClN2O2

M.W.:
182.65

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3247532

Name:
DL-delta-N-3-Aminopropyl-alpha-methylornithine

Mol. Formula:
C9H21N3O2

M.W.:
203.29

3 unique targets

Type:
Small molecule

AlogP:
-0.49

Polar Surface Area:
101.37

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3247531

Name:
DL-alpha-Methyl-delta-N,N-dimethylornithine

Mol. Formula:
C8H18N2O2

M.W.:
174.24

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
66.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3247530

Name:
DL-delta-N-Methyl-alpha-methylornithine

Mol. Formula:
C7H16N2O2

M.W.:
160.22

3 unique targets

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
75.35

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1161184

Name:
2,2,3,3-tetramethyl-1,4-butanediammonium

Mol. Formula:
C8H20N2

M.W.:
144.26

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
52.04

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA1161183

Name:
2,2-dimethyl-1,4-butanediammonium

Mol. Formula:
C6H16N2

M.W.:
116.21

Type:
Small molecule

AlogP:
0.32

Polar Surface Area:
52.04

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA1161182

Name:
2,2,3-trimethyl-1,4-butanediammonium

Mol. Formula:
C7H18N2

M.W.:
130.24

Type:
Small molecule

AlogP:
0.57

Polar Surface Area:
52.04

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA439981

Name:
4-[2-(2,2,4,4-Tetramethyl-thiochroman-6-yl)-propenyl]-benzoic acid methyl eShow More⌵

Mol. Formula:
C24H28O2S

M.W.:
380.55

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.59

Polar Surface Area:
26.30

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA136119

Name:
4-Amino-2-aminomethyl-2,3,3-trimethyl-butyric acid

Mol. Formula:
C8H18N2O2

M.W.:
174.24

Type:
Small molecule

AlogP:
0.02

Polar Surface Area:
89.34

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA139503

Name:
4-Amino-2-aminomethyl-butyric acid

Mol. Formula:
C5H12N2O2

M.W.:
132.16