ADMET |
TOPKAT |
S. No. |
Compounds |
BBB |
AlogP |
Sol. |
HIA |
HTL |
HT_Prob |
PPB |
CYP2D6 |
PSA |
Ames Mut. |
Prob. |
Enrichment |
WOE |
Novel hit molecules |
01 |
ZINC03363328 |
3 |
0.013 |
3 |
0 |
0 |
0.05 |
0 |
0 |
55.83 |
NM |
0.38 |
0.69 |
NC |
02 |
ZINC08828920 |
1 |
2.966 |
3 |
0 |
0 |
0.29 |
0 |
0 |
41.43 |
NM |
0.66 |
1.18 |
NC |
03 |
ZINC03622539 |
3 |
0.609 |
4 |
0 |
0 |
0.17 |
0 |
0 |
61.70 |
NM |
0.54 |
0.97 |
NC |
04 |
ZINC00494463 |
2 |
1.978 |
3 |
0 |
0 |
0.42 |
2 |
0 |
47.05 |
NM |
0.60 |
1.07 |
C |
05 |
ZINC12941947 |
2 |
2.358 |
3 |
0 |
0 |
0.14 |
0 |
0 |
50.39 |
NM |
0.46 |
0.82 |
NC |
06 |
ZINC00284720 |
3 |
1.247 |
3 |
0 |
1 |
0.92 |
2 |
1 |
96.52 |
NM |
0.32 |
0.57 |
NC |
07 |
ZINC32118378 |
3 |
0.298 |
4 |
0 |
1 |
0.52 |
0 |
0 |
93.74 |
M |
0.76 |
1.37 |
C |
08 |
ZINC14183954 |
2 |
3.69 |
2 |
0 |
0 |
0.43 |
2 |
0 |
65.70 |
M |
0.77 |
1.39 |
NC |
09 |
ZINC16601509 |
2 |
2.92 |
3 |
0 |
1 |
0.77 |
0 |
1 |
72.77 |
NM |
0.60 |
1.08 |
C |
10 |
ZINC16650541 |
4 |
1.55 |
4 |
1 |
0 |
0.13 |
2 |
0 |
83.67 |
NM |
0.67 |
1.21 |
NC |
CAIX Inhibitors |
01 |
Acetazolamide |
4 |
0.088 |
3 |
0 |
1 |
0.582 |
0 |
0 |
113.77 |
NM |
0.43 |
0.78 |
NC |
02 |
Methazolamide |
3 |
0.411 |
3 |
0 |
1 |
0.602 |
0 |
0 |
84.95 |
NM |
0.72 |
1.29 |
C |
03 |
Ethoxzolamide |
3 |
0.355 |
3 |
0 |
0 |
0.251 |
0 |
0 |
103.53 |
NM |
0.21 |
0.38 |
NC |
04 |
Sulthiame |
3 |
1.083 |
3 |
0 |
1 |
0.609 |
1 |
0 |
96.30 |
NM |
0.16 |
0.28 |
C |
05 |
Dichlorophenamide |
3 |
2.918 |
2 |
0 |
0 |
0.205 |
2 |
0 |
87.37 |
NM |
4.37 |
7.83 |
C |
06 |
Dorzolamide |
2 |
4.428 |
1 |
0 |
1 |
0.854 |
1 |
0 |
77.75 |
NM |
0.37 |
0.66 |
NC |
07 |
Brinzolamide |
3 |
2.6 |
2 |
0 |
1 |
0.748 |
1 |
1 |
84.95 |
NM |
0.45 |
0.82 |
NC |
08 |
Indisulam |
3 |
0.359 |
4 |
0 |
1 |
0.503 |
1 |
0 |
64.71 |
NM |
0.19 |
0.34 |
NC |
09 |
Topiramate |
1 |
1.899 |
3 |
0 |
1 |
0.735 |
2 |
0 |
26.23 |
NM |
0.62 |
1.12 |
C |
10 |
Zonisamide |
2 |
4.22 |
2 |
0 |
1 |
0.609 |
1 |
0 |
83.40 |
NM |
0.59 |
1.07 |
NC |
11 |
Sulpiride |
4 |
5.084 |
1 |
1 |
1 |
0.966 |
2 |
0 |
93.31 |
NM |
0.61 |
1.09 |
NC |
12 |
Coumate |
3 |
0.03 |
4 |
0 |
1 |
0.695 |
0 |
0 |
104.44 |
NM |
0.20 |
0.37 |
NC |
13 |
Emate |
2 |
2.904 |
2 |
0 |
0 |
0.437 |
0 |
0 |
72.73 |
NM |
0.07 |
0.12 |
C |
14 |
Celecoxib |
2 |
3.234 |
2 |
0 |
1 |
0.708 |
0 |
0 |
81.66 |
NM |
0.52 |
0.94 |
C |
15 |
Valdecoxib |
2 |
3.442 |
2 |
0 |
0 |
0.45 |
0 |
0 |
63.80 |
NM |
0.64 |
1.16 |
C |
16 |
Saccharin |
2 |
2.946 |
3 |
0 |
1 |
0.801 |
2 |
0 |
72.73 |
NM |
0.48 |
0.86 |
C |
17 |
Coumarins |
4 |
-0.748 |
3 |
3 |
1 |
0.682 |
0 |
0 |
157.30 |
NM |
0.54 |
0.97 |
NC |
18 |
Imatinib |
4 |
1.386 |
3 |
0 |
0 |
0.443 |
0 |
0 |
114.34 |
NM |
0.53 |
0.96 |
NC |
19 |
Nilotinib |
0 |
3.816 |
2 |
0 |
1 |
0.834 |
1 |
0 |
0 |
M |
0.76 |
1.37 |
C |
20 |
Omeprazole |
3 |
1.823 |
3 |
0 |
1 |
0.556 |
0 |
0 |
81.33 |
NM |
0.69 |
1.24 |
NC |
21 |
Pantoprazole |
3 |
0.113 |
3 |
0 |
0 |
0.271 |
0 |
0 |
99.09 |
NM |
0.45 |
0.82 |
NC |
22 |
Lansoprazole |
4 |
0.569 |
3 |
0 |
1 |
0.582 |
0 |
0 |
122.28 |
NM |
0.38 |
0.68 |
NC |
23 |
Rabeprazole |
3 |
1.134 |
3 |
0 |
0 |
0.264 |
0 |
0 |
108.55 |
NM |
0.58 |
1.05 |
NC |
24 |
Amiloride |
4 |
-0.307 |
3 |
0 |
1 |
0.503 |
0 |
0 |
120.83 |
NM |
0.36 |
0.64 |
NC |
25 |
Cariporide |
4 |
1.98 |
2 |
0 |
1 |
0.721 |
2 |
0 |
123.60 |
NM |
0.28 |
0.51 |
NC |
BBB: Blood Brain Barrier Level; Sol.: Solubility Level; HIA: Human Intestinal Absorption Level; HTL: Hepatotoxicity Level; HepTox Prob.: Hepatotoxicity Probability; Prob.:
Probability; Mut: Ames mutagen prediction; Prob.: Ames probability; Enrichment (Ames enrichment); WOE-_Prediction (weight of evidence); M: (Mutagen); NM: (Non-
Mutagen); C: (Carcinogen); NC: (Non-Carcinogen). The BBB (blood brain barrier) level 0-4, having high penetration to no penetration, absorption level ideal value range
from 0-1 as good to moderate, Ideal value of solubility level is 3, Hepatotoxicity probability<0.5 is ideal, similarly probability value for CYP2D6<0.5 is good and denoted with
level 0, plasma protein binding value 0 is good and a compounds to accessible with BBB, AlogP value should not be greater than 3.0 and polar surface area ≤ 100 is ideal. |