ALA2269077Name:
2-hydroxy-5-methoxy-3-[8',11'-pentadecadiene]-p-benzoquinoneMol. Formula:
C22H32O4M.W.:
360.49Type:
Small moleculeAlogP:
5.51Polar Surface Area:
63.60HBA:
4HBD:
1#RO5 Violations:
1#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.27DETAILS
ALA2269076Name:
2-hydroxy-5-methoxy-3-[8'-pentadecene]-p-benzoquinoneMol. Formula:
C22H34O4M.W.:
362.51Type:
Small moleculeAlogP:
5.74Polar Surface Area:
63.60HBA:
4HBD:
1#RO5 Violations:
1#Rotatable Bonds:
14Passes Ro3:
NQED Weighted:
0.24DETAILS
2-Hydroxy-5-methoxy-3-tridecyl-[1,4]benzoquinoneName:
2-hydroxy-5-methoxy-3-pentadecyl-p-benzoquinoneMol. Formula:
C20H32O4M.W.:
336.47Type:
Small moleculeAlogP:
5.18Polar Surface Area:
63.60HBA:
4HBD:
1#RO5 Violations:
1#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.37DETAILS
ALA2252726Name:
4-(cyclohexylimino)-7-methyl-1H-pyrazolo[1,5-c][1,3,5]thiadiazin-2(4H)-oneMol. Formula:
C12H16N4OSM.W.:
264.35Type:
Small moleculeAlogP:
1.63Polar Surface Area:
62.52HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.85DETAILS
ALA2252725Name:
4-(benzylimino)-7-methyl-1H-pyrazolo[1,5-c][1,3,5]thiadiazin-2(4H)-oneMol. Formula:
C13H12N4OSM.W.:
272.33Type:
Small moleculeAlogP:
1.49Polar Surface Area:
62.52HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.77DETAILS- ALA2252606
Name:
4-(butylimino)-7-methyl-1H-pyrazolo[1,5-c][1,3,5]thiadiazin-2(4H)-oneMol. Formula:
C10H14N4OSM.W.:
238.32Type:
Small moleculeAlogP:
1.09Polar Surface Area:
62.52HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA2252605
Name:
4-(ethylimino)-7-methyl-1H-pyrazolo[1,5-c][1,3,5]thiadiazin-2(4H)-oneMol. Formula:
C8H10N4OSM.W.:
210.26Type:
Small moleculeAlogP:
0.31Polar Surface Area:
62.52HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.74DETAILS - ALA2252604
Name:
7-methyl-3-phenylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C12H10N4O2M.W.:
242.24Type:
Small moleculeAlogP:
0.48Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.67DETAILS - ALA2252603
Name:
3-cyclohexyl-7-methylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C12H16N4O2M.W.:
248.29Type:
Small moleculeAlogP:
1.00Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.82DETAILS - ALA2252602
Name:
3-benzyl-7-methylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C13H12N4O2M.W.:
256.26Type:
Small moleculeAlogP:
0.54Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.73DETAILS - ALA2252601
Name:
3-butyl-7-methylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C10H14N4O2M.W.:
222.25Type:
Small moleculeAlogP:
0.29Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA2252600
Name:
3-ethyl-7-methylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C8H10N4O2M.W.:
194.19Type:
Small moleculeAlogP:
-0.49Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.67DETAILS - ALA2252599
Name:
3-sec-butyl-7-methylpyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dioneMol. Formula:
C10H14N4O2M.W.:
222.25Type:
Small moleculeAlogP:
0.46Polar Surface Area:
72.16HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.80DETAILS -
Type:
Small moleculeAlogP:
0.51Polar Surface Area:
60.13HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.77DETAILS - ALA2252597
Name:
6-(cyclohexylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C11H14N4S2M.W.:
266.40Type:
Small moleculeAlogP:
3.49Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.82DETAILS - ALA2252596
Name:
6-(benzylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C12H10N4S2M.W.:
274.37Type:
Small moleculeAlogP:
3.36Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.72DETAILS - ALA2252595
Name:
6-(butylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C9H12N4S2M.W.:
240.36Type:
Small moleculeAlogP:
2.96Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.64DETAILS - ALA2252594
Name:
6-(ethylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C7H8N4S2M.W.:
212.30Type:
Small moleculeAlogP:
2.18Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.75DETAILS - ALA2252593
Name:
6-(2-chlorophenylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C11H7ClN4S2M.W.:
294.79Type:
Small moleculeAlogP:
4.15Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.70DETAILS - ALA2252592
Name:
6-(3-chlorophenylamino)pyrazolo[3,4-d][1,3]thiazine-4(1H)-thioneMol. Formula:
C11H7ClN4S2M.W.:
294.79Type:
Small moleculeAlogP:
4.15Polar Surface Area:
53.60HBA:
5HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.70DETAILS
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