Compounds

ALA4630622

Name:
LPS

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3856122

Name:
MSB

Cas Number:
1709-60-0

Mol. Formula:
C7H8O3S

M.W.:
172.20

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA3350761

Name:
N-[3-[3-(Fluorophenoxy)phenyl]-1-methyl-2-propenyl
Show More⌵

Mol. Formula:
C17H17FN2O3

M.W.:
316.33

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
75.79

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3350760

Name:
2-hydroxy-3-methoxybenzaldehyde 2-pyridinylhydrazo
Show More⌵

Mol. Formula:
C13H13N3O2

M.W.:
243.27

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
66.74

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2447949

Name:
versipelostatin

Mol. Formula:
C61H94O17

M.W.:
1099.41

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447948

Name:
Vanadium Pentoxide

Mol. Formula:
O5V2

M.W.:
181.88

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447947

Name:
trimethyltin

Mol. Formula:
C3H10Sn

M.W.:
164.82

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447945

Name:
S-nitrosoglutathione + dibutyryl cAMP

Mol. Formula:
C28H40N9O15PS

M.W.:
805.72

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447944

Name:
Propylene glycol mono-t-butyl ether

Cas Number:
80783-53-5

Mol. Formula:
C7H16O2

M.W.:
132.20

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA2447941

Name:
Piroxicam and Cisplatin

Mol. Formula:
C15H17Cl2N5O4PtS

M.W.:
629.38

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447940

Name:
phytoprostane A1

Mol. Formula:
C19H30O3

M.W.:
306.45

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2447939

Name:
perfluorododecanoic acid

Cas Number:
72629-94-8

Mol. Formula:
C13HF25O2

M.W.:
664.10

Type:
Small molecule

AlogP:
7.62

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2447938

Name:
ozone

Cas Number:
10028-15-6

Mol. Formula:
O3

M.W.:
48.00

Type:
Small molecule

AlogP:
-1.12

Polar Surface Area:
51.43

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.20

DETAILS

ALA2447937

Name:
nickel (II) chloride hexahydrate

Mol. Formula:
H8Cl2NiO4

M.W.:
201.66

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2447936

Name:
N-[4-(3-oxo-3-phenyl-1-propen-1-yl)phenyl]-2,2-dip
Show More⌵

Mol. Formula:
C29H23NO2

M.W.:
417.51

Type:
Small molecule

AlogP:
6.35

Polar Surface Area:
46.17

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2447934

Name:
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrob
Show More⌵

Mol. Formula:
C22H17N3O4

M.W.:
387.40

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.22

Polar Surface Area:
98.27

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2447933

Name:
N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenes
Show More⌵

Cas Number:
42143-49-7

Mol. Formula:
C20H16N2O3S

M.W.:
364.43

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
72.20

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2447932

Name:
N-(aminocarbonyl)ethanehydrazonoyl

Mol. Formula:
C10H13ClN4O2S

M.W.:
288.76

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
96.58

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2447931

Name:
N-(4-bromophenyl)-2-(4-{[(4-bromophenyl)amino]carb
Show More⌵

Mol. Formula:
C28H17Br2N3O4

M.W.:
619.27

Type:
Small molecule

AlogP:
6.52

Polar Surface Area:
95.58

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2447930

Name:
monobutyl phthalate

Cas Number:
131-70-4

Mol. Formula:
C12H14O4

M.W.:
222.24

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS