Compound - Results

Tolcapone

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Information Structure
Name Tolcapone
Synonyms
(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
3,4-Dihydroxy-4-methyl-5-nitrobenzophenone
CCRIS 7904
Ro 40-7592
Tasmar
Tolcapone
ATC N04BX01
CID 4659569
CAS 134308137
Drugbank ID DB00323
TTD Drug ID DAP000607
SMILES CC1=CC=C(C=C1)C(=O)C2=CC(=C(O)C(O)=C2)[N+]([O-])=O
Formula C14H11NO5
Molweight 273.241
Atoms 20
LogP 3.0686
Rotatable Bonds 3
H-Bond Donors 0
H-Bond Acceptors 5
CYP interactions
NameRelationsReferences
2C9Inhibitor 10806608
10806608
Phase2 interactions
NameReferences
MET 20394182,
18394561,
10692500,
9633684,
18547126,
21521027,
12884403,
11978145,
9347387,
12761633,
12584150,
11873938,
9591516,
9591519,
16485914,
15340869,
8717160,
9451720,
9591520,
7835624,
20381177,
17894650,
12898346,
16758261,
9105581,
7674141,
11318939,
10809409,
9337447,
10619191,
9564612,
7957769,
19909787,
8858190,
11147511,
10451758,
11147509,
11147510,
10703007,
11147512,
11081220,
10407949,
11147508,
19270634,
20502133,
10528328,
15094867,
18267281,
12957500,
20870159,
9460702,
17705259,
10490706,
8821869,
17579498,
11147507,
11806720,
20869623,
18728767,
10343151,
20934466,
12393055,
18854987,
11432539,
9578674,
12830929,
1639913,
1536715,
10064789,
9343116,
9343116,
9591522,
9591522,
7768073,
8821542,
9262345,
10583021,
7737328,
10440460,
7662912,
11314772,
9444560,
9403227,
7570359,
8474537,
8474536,
2089102,
1933685,
1613509,
8417137,
1381981,
1628144,
1549240,
9365014,
8547890,
7651456,
9175615,
8255478,
9681662,
9774242,
12573869,
18052761,
11261749,
19503773,
11290879,
17909307,
19783845,
9708959,
12111468,
9808337,
9591521,
8527287,
9918342,
9305320,
7566641,
8879148,
10448949,
10608486,
10882160,
7768276,

Extrarenal fraction 1
Elimination half-life 2h