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Type:
Small molecule
AlogP:
4.52
Polar Surface Area:
226.96
HBA:
12
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA4097168 Name:
Wallichin B
Mol. Formula:
C42H54O10
M.W.:
718.88
Type:
Small molecule
AlogP:
8.34
Polar Surface Area:
178.66
HBA:
9
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA4096461 Name:
Wallichin A
Mol. Formula:
C42H54O10
M.W.:
718.88
Type:
Small molecule
AlogP:
8.34
Polar Surface Area:
178.66
HBA:
9
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA4079952 Name:
Albaspidin AB
Mol. Formula:
C22H26O9
M.W.:
434.44
Type:
Small molecule
AlogP:
2.53
Polar Surface Area:
169.43
HBA:
9
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA4069967 Name:
Wallichin C
Mol. Formula:
C43H56O9
M.W.:
716.91
Type:
Small molecule
AlogP:
8.94
Polar Surface Area:
158.43
HBA:
8
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA4069217 Name:
Filixic acid ABB
Mol. Formula:
C34H40O12
M.W.:
640.68
Type:
Small molecule
AlogP:
5.30
Polar Surface Area:
226.96
HBA:
12
HBD:
7
#RO5 Violations:
4
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.12
DETAILS
CLOSE
ALA4066509 Name:
Albaspidin AA
Mol. Formula:
C20H22O9
M.W.:
406.39
Type:
Small molecule
AlogP:
1.75
Polar Surface Area:
169.43
HBA:
9
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.44
DETAILS
CLOSE
ALA3277008 Name:
5-Phenyl-3-(trifluoromethyl)isoxazole
Mol. Formula:
C10H6F3NO
M.W.:
213.16
Type:
Small molecule
AlogP:
3.36
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.73
DETAILS
CLOSE
ALA3277007 Name:
3-Iodo-5-phenylisoxazole
Mol. Formula:
C9H6INO
M.W.:
271.06
Type:
Small molecule
AlogP:
2.95
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
Y
QED Weighted:
0.75
DETAILS
CLOSE
ALA3277006 Name:
5-(4-chlorophenyl)isoxazol-3-ol
Mol. Formula:
C9H6ClNO2
M.W.:
195.60
Type:
Small molecule
AlogP:
2.70
Polar Surface Area:
46.26
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
Y
QED Weighted:
0.76
DETAILS
CLOSE
Type:
Small molecule
AlogP:
3.00
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
Y
QED Weighted:
0.67
DETAILS
CLOSE
ALA3277004 Name:
3-bromo-5-(4-chlorophenyl)isoxazole
Mol. Formula:
C9H5BrClNO
M.W.:
258.50
Type:
Small molecule
AlogP:
3.76
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
Type:
Small molecule
AlogP:
3.10
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.74
DETAILS
CLOSE
ALA3277002 Name:
3-chloro-5-(thiophen-2-yl)isoxazole
Mol. Formula:
C7H4ClNOS
M.W.:
185.63
Type:
Small molecule
AlogP:
3.06
Polar Surface Area:
26.03
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA3277001 Name:
3-Chloro-5-(4-chloro-3-nitrophenyl)isoxazole
Mol. Formula:
C9H4Cl2N2O3
M.W.:
259.05
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
69.17
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.61
DETAILS
CLOSE
ALA3277000 Name:
3-Chloro-5-(4-nitrophenyl)isoxazole
Mol. Formula:
C9H5ClN2O3
M.W.:
224.60
Type:
Small molecule
AlogP:
2.90
Polar Surface Area:
69.17
HBA:
4
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.58
DETAILS
CLOSE
ALA3276999 Name:
3-chloro-5-p-tolylisoxazole
Mol. Formula:
C10H8ClNO
M.W.:
193.63
Type:
Small molecule
AlogP:
3.30
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA3276998 Name:
3-chloro-5-(3,4-dichlorophenyl)isoxazole
Mol. Formula:
C9H4Cl3NO
M.W.:
248.50
Type:
Small molecule
AlogP:
4.30
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.75
DETAILS
CLOSE
ALA3276997 Name:
3-chloro-5-(2,4-dichlorophenyl)isoxazole
Mol. Formula:
C9H4Cl3NO
M.W.:
248.50
Type:
Small molecule
AlogP:
4.30
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.75
DETAILS
CLOSE
ALA3276996 Name:
3-chloro-5-(4-chlorophenyl)isoxazole
Mol. Formula:
C9H5Cl2NO
M.W.:
214.05
Type:
Small molecule
AlogP:
3.65
Polar Surface Area:
26.03
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.72
DETAILS
CLOSE
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