Compounds

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

Avermectin B1b

Name:
22,23-Dihydroavermectin B1

Mol. Formula:
C47H70O14

M.W.:
859.06

24 activity values

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
170.06

HBA:
14

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1097210

Name:
(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37SShow More⌵

Mol. Formula:
C50H72O14

M.W.:
897.11

1 activity values

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
159.06

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1097207

Name:
beta-naphthoylbrevetoxin

Mol. Formula:
C61H78O15

M.W.:
1051.28

1 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

Tetramisole hydrochloride

Name:
levamisole-HCl;6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole hydrochloShow More⌵

Mol. Formula:
C11H13ClN2S

M.W.:
240.76

32 activity values

17 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
15.60

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA545416

Name:
1-(2,6-Difluoro-benzoyl)-3-[3-(2,3,5,6-tetrahydro-imidazo[2,1-b]thiazol-6-yShow More⌵

Mol. Formula:
C19H17ClF2N4O2S

M.W.:
438.89

6 activity values

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
73.80

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA402416

Name:
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-pipShow More⌵

Mol. Formula:
C33H30N2O5

M.W.:
534.61

7 activity values

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
68.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA175160

Name:
5-Isothiocyanato-2-pyridin-3-yl-benzooxazole

Mol. Formula:
C13H7N3OS

M.W.:
253.29

3 activity values

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
51.28

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA150388

Name:
N(benzimidoyl chloride) 2,3,4-trichloro-Phenylamine

Mol. Formula:
C13H8Cl4N2

M.W.:
334.03

7 activity values

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
24.39

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA136478

Name:
Sodium nitroprusside

Mol. Formula:
C5FeN6Na2O

M.W.:
261.92

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA344694

Name:
(2R)-1-(oxido-NNO-azoxy)pyrrolidine-2-carboxylate; disodium

Mol. Formula:
C5H7N3Na2O4

M.W.:
219.11

6 activity values

Type:
Small molecule

AlogP:
-0.20

Polar Surface Area:
99.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

Ursolic acid

Name:
10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,Show More⌵

Mol. Formula:
C30H48O3

M.W.:
456.71

948 activity values

213 unique targets

Type:
Small molecule

AlogP:
7.09

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA326060

Name:
(3S,6R,9S,12R,15S,18R)-3,9,15-Tri-sec-butyl-4,6,10,12,16,18-hexamethyl-1,7,Show More⌵

Mol. Formula:
C30H51N3O9

M.W.:
597.75

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA418846

Name:
(3S,6R,9S,12R,15S,18R)-6-Butyl-3,9,15-tri-sec-butyl-4,10,12,16,18-pentamethShow More⌵

Mol. Formula:
C33H57N3O9

M.W.:
639.83

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA110040

Name:
(3S,6R,9S,12R,15S,18R)-3,9,15-Tri-sec-butyl-6,12,18-triisopropyl-4,10,16-trShow More⌵

Mol. Formula:
C36H63N3O9

M.W.:
681.91

1 activity values

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA113117

Name:
(3S,6R,9S,12R,15S,18R)-3,9-Di-sec-butyl-4,6,10,12,15,16,18-heptamethyl-1,7,Show More⌵

Mol. Formula:
C27H45N3O9

M.W.:
555.67

4 activity values

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA109913

Name:
(3S,6R,9S,12R,15S)-3,9,15-Tri-sec-butyl-4,6,10,12,16-pentamethyl-1,7,13-triShow More⌵

Mol. Formula:
C29H49N3O9

M.W.:
583.72

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
139.83

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

3-EthoxyBenzaldehyde

Name:
3-Ethoxy-benzaldehyde

Mol. Formula:
C9H10O2

M.W.:
150.18

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

3-Phenoxybenzaldehyde

Name:
3-Phenoxy-benzaldehyde

Mol. Formula:
C13H10O2

M.W.:
198.22

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

5-(3-Methoxyphenyl)-2H-Tetrazole

Name:
5-(3-Methoxy-phenyl)-2H-tetrazole

Mol. Formula:
C8H8N4O

M.W.:
176.18