| Entry |
|
|---|
| Name |
Estropipate (USP);
Piperazine estrone sulfate;
Ogen (TN) |
|---|
| Formula |
C18H22O5S. C4H10N2
|
|---|
| Exact mass |
436.2032
|
|---|
| Mol weight |
436.5649
|
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| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Hormonal agent
DG01986 Estrogen
DG01584 Estrogen receptor agonist
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
|
|---|
| Efficacy |
Antihypoestrogenism, Osteoporosis agent, Estrogen receptor agonist |
|---|
| Comment |
Components: Estrone 3-sulfate [CPD: C02538], Piperazine [DR: D00807]
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
G GENITO URINARY SYSTEM AND SEX HORMONES
G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
G03C ESTROGENS
G03CA Natural and semisynthetic estrogens, plain
G03CA07 Estrone
D00948 Estropipate (USP)
G03CC Estrogens, combinations with other drugs
G03CC04 Estrone
D00948 Estropipate (USP)
USP drug classification [BR:br08302]
Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
Estrogens
Estropipate
D00948 Estropipate (USP)
Drug groups [BR:br08330]
Hormonal agent
DG01986 Estrogen
DG00464 Estrone
D00948 Estropipate
DG01584 Estrogen receptor agonist
DG00464 Estrone
D00948 Estropipate
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00464 Estrone
D00948 Estropipate
Target-based classification of drugs [BR:br08310]
Nuclear receptors
Estrogen like receptors
Estrogen receptor
NR3A (ESR)
D00948 Estropipate (USP)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D00948
Drug groups [BR:br08330]
Hormonal agent
DG01986 Estrogen
DG00464 Estrone
DG01584 Estrogen receptor agonist
DG00464 Estrone
Metabolizing enzyme substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00464 Estrone
|
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| Other DBs |
|
|---|
| KCF data |
ATOM 30
1 C1y C 21.6300 -17.8902
2 C1y C 20.4529 -17.2027
3 C1y C 22.8128 -17.2260
4 C1x C 21.6300 -19.2537
5 C8y C 19.2643 -17.8786
6 C1x C 20.4645 -15.8392
7 C1z C 22.8185 -15.8566
8 C1x C 25.1841 -17.2377
9 C1x C 20.4412 -19.9296
10 C8y C 19.2584 -19.2420
11 C8x C 18.0873 -17.1968
12 C1x C 21.6474 -15.1691
13 C5x C 24.0130 -15.1808
14 C1x C 25.1900 -15.8683
15 C8x C 18.0873 -19.9296
16 C8x C 16.8987 -17.8786
17 O5x O 24.0072 -13.7999
18 C8y C 16.8987 -19.2420
19 O2a O 15.7159 -19.9296
20 S4a S 14.5447 -19.2420
21 O1d O 15.5060 -18.2748
22 O1d O 13.5716 -18.2748
23 O1d O 13.5716 -20.2092
24 C1a C 22.8185 -14.4566
25 C1x C 27.5614 -15.7169
26 C1x C 27.5614 -17.1270
27 N1x N 28.7735 -15.0234
28 N1x N 28.7735 -17.8262
29 C1x C 29.9853 -15.7169
30 C1x C 29.9853 -17.1270
BOND 33
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 2
10 5 11 1
11 6 12 1
12 7 13 1
13 8 14 1
14 10 15 1
15 11 16 2
16 13 17 2
17 15 18 2
18 18 19 1
19 19 20 1
20 20 21 2
21 20 22 2
22 20 23 1
23 7 12 1
24 9 10 1
25 13 14 1
26 16 18 1
27 7 24 1 #Up
28 25 26 1
29 25 27 1
30 26 28 1
31 27 29 1
32 28 30 1
33 29 30 1
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