Compound - Results

Entacapone

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Information Structure
Name Entacapone
Synonyms
2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide
Comtan
Entacapone
OR-611
ATC N04BX02
CID 5281081
CAS 116314671
Drugbank ID DB00494
TTD Drug ID DAP000608
SMILES CCN(CC)C(=O)C(=CC1=CC(=C(O)C(O)=C1)[N+]([O-])=O)C#N
Formula C14H15N3O5
Molweight 305.286
Atoms 23
LogP 2.30458
Rotatable Bonds 6
H-Bond Donors 0
H-Bond Acceptors 6
CYP interactions
NameRelationsReferences
1A2Inhibitor umm
2A6Inhibitor umm
2C8Inhibitor umm
2C9Inhibitor umm
2C19Inhibitor umm
2D6Inhibitor umm
2E1Inhibitor umm
3A4Inhibitor umm
Phase2 interactions
NameReferences
MET 11510881,
21209248,
21255197,
20220040,
21533995,
19936145,
21280081,
11793162,
12403054,
21164341,
21095464,
12393055,
18290846,
15372589,
20077469,
8035933,
11147507,
16604302,
19715385,
11978145,
16211593,
9826227,
20572781,
16614536,
10858804,
1300941,
11873938,
11160877,
9633684,
9591516,
16485914,
19909787,
18074122,
17705259,
9399218,
16437585,
19270634,
18267281,
11154093,
1913700,
8417137,
8341294,
1628144,
1381981,
8399532,
2289048,
9365014,
1875781,
8976015,
8547890,
2501597,
18975095,
19657587,
10528328,
9597116,
9085195,
17935716,
14767720,
11509741,
15490461,
11147509,
19589043,
10451758,
11147512,
10762340,
14718678,
14718680,
11147510,
11147508,
1766471,
8095232,
8477410,
8612391,
8836934,
1463794,
10703007,
7518301,
10363328,
11391126,
8190296,
8190296,
20869623,
9392574,
12603288,
9808337,
11261749,
10882160,
12538800,
15784340,
8020535,
11294372,
11440283,
10766888,
8726541,
11994054,
1407012,
11290882,
19879254,
9681662,
11498717,
15340869,
15698633,
11939936,
11732751,
10570622,
20856911,
11170218,
12083995,
15503197,
9337447,
12722161,
21095463,
19783845,
12898346,
17495756,
10450019,
18520980,
1854712
Extrarenal fraction 0.98
Elimination half-life 0.5h