Compounds

ALA1161625

Name:
2-Acetoxy-3-prop-2-ynyl-benzoic acid anion

Mol. Formula:
C12H10O4

M.W.:
218.21

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.49

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1372

Name:
(S)-2-Amino-4-[(R)-2-{2-((R)-4-amino-4-carboxy-but
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Cas Number:
27025-41-8

Mol. Formula:
C20H32N6O12S2

M.W.:
612.64

294 activity values

119 unique targets

Type:
Small molecule

AlogP:
-3.88

Polar Surface Area:
317.64

HBA:
12

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA135536

Name:
6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth
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Mol. Formula:
C17H18O5

M.W.:
302.33

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
91.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA135287

Name:
6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)
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Mol. Formula:
C17H18O4

M.W.:
286.33

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA135755

Name:
6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)
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Mol. Formula:
C22H26O6

M.W.:
386.44

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
86.74

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA134615

Name:
5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)
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Mol. Formula:
C16H16O4

M.W.:
272.30

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA133305

Name:
6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)
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Mol. Formula:
C18H20O4

M.W.:
300.35

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA133306

Name:
6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)
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Mol. Formula:
C23H28O6

M.W.:
400.47

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
86.74

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA135504

Name:
5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth
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Mol. Formula:
C16H16O5

M.W.:
288.30

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
91.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS