ALA5267683Name:
9-chloro-N-(4-chlorophenethyl)-5,6,7,8-tetrahydroacridine-2-carboxamideMol. Formula:
C22H20Cl2N2OM.W.:
399.32Type:
---AlogP:
5.39Polar Surface Area:
41.99HBA:
2HBD:
1#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.64DETAILS
Type:
UnknownAlogP:
5.32Polar Surface Area:
69.56HBA:
3HBD:
3#RO5 Violations:
1#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.44DETAILS
ALA4217651Name:
2-(methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazoleMol. Formula:
C7H7N3S2M.W.:
197.29Type:
Small moleculeAlogP:
2.05Polar Surface Area:
30.71HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.69DETAILS
Type:
Small moleculeAlogP:
3.51Polar Surface Area:
81.87HBA:
7HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.59DETAILS
ALA4214473Name:
4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carbonitrileMol. Formula:
C10H10N2OM.W.:
174.20Type:
Small moleculeAlogP:
1.39Polar Surface Area:
36.26HBA:
3HBD:
---#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.60DETAILS- ALA4213525
Name:
(4-(thiophen-2-ylmethyl)phenyl)methanamine hydrochlorideMol. Formula:
C12H14ClNSM.W.:
239.77Type:
Small moleculeAlogP:
2.80Polar Surface Area:
26.02HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
YQED Weighted:
0.82DETAILS - ALA4213209
Name:
([[5-(2-thienyl)-3-isooxazol]carbonyl]amino)acetic acidMol. Formula:
C10H8N2O4SM.W.:
252.25Type:
Small moleculeAlogP:
1.22Polar Surface Area:
92.43HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.85DETAILS -
Type:
Small moleculeAlogP:
1.95Polar Surface Area:
42.09HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.67DETAILS - ALA4211524
Name:
tert-butyl([[5-(2-thienyl)-3-isooxazol]carbonyl]amino)acetateMol. Formula:
C14H16N2O4SM.W.:
308.36Type:
Small moleculeAlogP:
2.47Polar Surface Area:
81.43HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.88DETAILS -
Type:
Small moleculeAlogP:
1.92Polar Surface Area:
52.05HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.65DETAILS - 1-Phenyl-5-methyl-pyrazole-4-methanol
Name:
(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolMol. Formula:
C11H12N2OM.W.:
188.23Type:
Small moleculeAlogP:
1.67Polar Surface Area:
38.05HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.78DETAILS - ALA4208278
Name:
[[5-(thiophen-2-yl)1,2-oxazol-3-yl]methoxy]acetic acidMol. Formula:
C10H9NO4SM.W.:
239.25Type:
Small moleculeAlogP:
2.00Polar Surface Area:
72.56HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.86DETAILS - ALA4208153
Name:
(5-(thiophen-2-yl)isoxazol-3-yl)methyl 4-(morpholinosulfonyl)benzoateMol. Formula:
C19H18N2O6S2M.W.:
434.50Type:
Small moleculeAlogP:
2.78Polar Surface Area:
98.94HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.55DETAILS - 5-thien-2-ylisoxazole-3-carboxylic acid
Name:
(2-thienyl)-3-isooxazol carboxylic acidMol. Formula:
C8H5NO3SM.W.:
195.20Type:
Small moleculeAlogP:
2.10Polar Surface Area:
63.33HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.80DETAILS - 4-Hydroxy-3,5-Dimethylbenzonitrile
Name:
4-hydroxy-3,5-dimethylbenzonitrileMol. Formula:
C9H9NOM.W.:
147.18Type:
Small moleculeAlogP:
1.88Polar Surface Area:
44.02HBA:
2HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.61DETAILS - 4-(1,2,3-thiadiazol-4-yl)benzylamine hydrochloride
Name:
(4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine hydrochlorideMol. Formula:
C9H10ClN3SM.W.:
227.72Type:
Small moleculeAlogP:
1.66Polar Surface Area:
51.80HBA:
4HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.79DETAILS -
Type:
Small moleculeAlogP:
3.88Polar Surface Area:
87.22HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.46DETAILS - ALA4203286
Name:
(5-(thiophen-2-yl)isoxazol-3-yl)methyl 2-(4-cyanophenoxy)propanoateMol. Formula:
C18H14N2O4SM.W.:
354.39Type:
Small moleculeAlogP:
3.79Polar Surface Area:
85.35HBA:
7HBD:
---#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.63DETAILS - ALA4089822
Name:
N-(3-acetamidobenzyl)-3-(benzyloxy)benzo[b]thiophene-2-carboxamideMol. Formula:
C25H22N2O3SM.W.:
430.53Type:
Small moleculeAlogP:
5.37Polar Surface Area:
67.43HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.41DETAILS -
Type:
Small moleculeAlogP:
4.91Polar Surface Area:
101.05HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.42DETAILS
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