ALA4591961Name:
1-(5-(4-fluoro-2-methylphenyl)-1H-indazol-3-yl)-N,N-dimethylmethanamineMol. Formula:
C17H18FN3M.W.:
283.35Type:
UnknownAlogP:
3.74Polar Surface Area:
31.92HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.79DETAILS
Type:
UnknownAlogP:
4.55Polar Surface Area:
48.11HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.41DETAILS
ALA3751916Name:
3-benzyl-5-(4-methyl-2-(piperidin-4-yloxy)phenyl)-1,2,4-oxadiazoleMol. Formula:
C21H23N3O2M.W.:
349.43Type:
Small moleculeAlogP:
3.77Polar Surface Area:
60.18HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.76DETAILS
ALA3754347Name:
3-benzyl-5-(2-(piperidin-4-yloxy)pyridin-3-yl)-1,2,4-oxadiazoleMol. Formula:
C19H20N4O2M.W.:
336.40Type:
Small moleculeAlogP:
2.85Polar Surface Area:
73.07HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.77DETAILS
ALA3752013Name:
3-benzyl-5-(3-fluoro-2-(piperidin-4-yloxy)phenyl)-1,2,4-oxadiazoleMol. Formula:
C20H20FN3O2M.W.:
353.40Type:
Small moleculeAlogP:
3.60Polar Surface Area:
60.18HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.76DETAILS- ALA3754529
Name:
3-benzyl-5-(3-methyl-2-(piperidin-4-yloxy)phenyl)-1,2,4-oxadiazoleMol. Formula:
C21H23N3O2M.W.:
349.43Type:
Small moleculeAlogP:
3.77Polar Surface Area:
60.18HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.76DETAILS - ALA3754499
Name:
3-benzyl-5-(3-methoxy-2-(piperidin-4-yloxy)phenyl)-1,2,4-oxadiazoleMol. Formula:
C21H23N3O3M.W.:
365.43Type:
Small moleculeAlogP:
3.47Polar Surface Area:
69.41HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.72DETAILS - ALA3754584
Name:
3-benzyl-5-(2-(piperidin-4-yloxy)phenyl)-1,2,4-oxadiazoleMol. Formula:
C20H21N3O2M.W.:
335.41Type:
Small moleculeAlogP:
3.46Polar Surface Area:
60.18HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.77DETAILS -
Type:
Small moleculeAlogP:
3.49Polar Surface Area:
66.56HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.77DETAILS - ALA2036496
Name:
3-butyl-4-((2-cyanoethyl)thio)-6-methoxy-2-methylquinolin-1-ium chlorideMol. Formula:
C18H23ClN2OSM.W.:
350.92Type:
Small moleculeAlogP:
4.90Polar Surface Area:
45.91HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.54DETAILS - N-(3，4-Dichlorophenyl)maleamic acid
Name:
(Z)-4-(3,4-dichlorophenylamino)-4-oxobut-2-enoic acidMol. Formula:
C10H7Cl2NO3M.W.:
260.08Type:
Small moleculeAlogP:
2.57Polar Surface Area:
66.40HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.82DETAILS - ALA1079063
Name:
(Z)-4-(2,6-dimethylphenylamino)-4-oxobut-2-enoic acidMol. Formula:
C12H13NO3M.W.:
219.24Type:
Small moleculeAlogP:
1.88Polar Surface Area:
66.40HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.76DETAILS - ALA1079062
Name:
(Z)-4-(4-nitrophenylamino)-4-oxobut-2-enoic acidMol. Formula:
C10H8N2O5M.W.:
236.18Type:
Small moleculeAlogP:
1.17Polar Surface Area:
109.54HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.46DETAILS - 4-[(4-Methylphenyl)amino]-4-oxobut-2-enoic acid
Name:
(Z)-4-oxo-4-(p-tolylamino)but-2-enoic acidMol. Formula:
C11H11NO3M.W.:
205.21Type:
Small moleculeAlogP:
1.57Polar Surface Area:
66.40HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.74DETAILS - ALA1077356
Name:
(Z)-methyl 4-(3,4-dichlorophenylamino)-4-oxobut-2-enoateMol. Formula:
C11H9Cl2NO3M.W.:
274.10Type:
Small moleculeAlogP:
2.66Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.68DETAILS -
Type:
Small moleculeAlogP:
1.97Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.64DETAILS - ALA1086412
Name:
(E)-methyl 4-(3,4-dichlorophenylamino)-4-oxobut-2-enoateMol. Formula:
C11H9Cl2NO3M.W.:
274.10Type:
Small moleculeAlogP:
2.66Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.68DETAILS - ALA1086173
Name:
(E)-methyl 4-(4-chlorophenylamino)-4-oxobut-2-enoateMol. Formula:
C11H10ClNO3M.W.:
239.66Type:
Small moleculeAlogP:
2.01Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.65DETAILS -
Type:
Small moleculeAlogP:
1.66Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.62DETAILS -
Type:
Small moleculeAlogP:
2.59Polar Surface Area:
66.76HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
12Passes Ro3:
NQED Weighted:
0.52DETAILS
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