Estradiol hemihydrate


Entry
D07918                      Drug                                   
Name
Estradiol hemihydrate;
Estrasorb (TN);
Vagifem (TN)
Product
ELESTRIN (Meda Pharmaceuticals), EVAMIST (Padagis US LLC)
  Generic
ESTRADIOL (A-S Medication Solutions), ESTRADIOL (Alvogen), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL VAGINAL INSERTS (Glenmark Pharmaceuticals), ESTRADIOL (Mylan Pharmaceuticals), ESTRADIOL (Mylan Pharmaceuticals), ESTRADIOL (Mylan Pharmaceuticals), ESTRADIOL (Mylan Pharmaceuticals), ESTRADIOL (Teva Pharmaceuticals USA)
Formula
(C18H24O2)2. H2O
Exact mass
562.3658
Mol weight
562.7792
Structure
Simcomp
Class
Hormonal agent
 DG01986  Estrogen
 DG01584  Estrogen receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Product (mixture): D12226<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
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
     G03CA03 Estradiol
      D07918  Estradiol hemihydrate <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D07918  Estradiol hemihydrate
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D07918  Estradiol hemihydrate
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D07918  Estradiol hemihydrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D07918  Estradiol hemihydrate
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D07918  Estradiol hemihydrate
  DG01584  Estrogen receptor agonist
   D07918  Estradiol hemihydrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07918  Estradiol hemihydrate <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07918
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
Other DBs
CAS: 35380-71-3
PubChem: 96024614
LigandBox: D07918
KCF data

ATOM        41
            1   C1y C    27.3000  -19.4600
            2   C1y C    26.1100  -20.0900
            3   C1z C    27.3000  -18.0600
            4   C1x C    29.6100  -19.4600
            5   C1y C    24.9200  -19.3900
            6   C1x C    26.1100  -21.4900
            7   C1x C    26.1100  -17.3600
            8   C1y C    28.4900  -17.4300
            9   C1a C    27.3000  -16.7300
            10  C1x C    29.6100  -18.1300
            11  C8y C    23.7300  -20.0900
            12  C1x C    24.9200  -18.0600
            13  C1x C    24.9200  -22.1200
            14  O1a O    28.4900  -16.0300
            15  C8y C    23.7300  -21.4900
            16  C8x C    22.5400  -19.3900
            17  C8x C    22.5400  -22.1200
            18  C8x C    21.3500  -20.0900
            19  C8y C    21.3500  -21.4900
            20  O1a O    20.1600  -22.1200
            21  O0  O    34.8600  -18.9700
            22  C1y C    27.3000  -19.4600
            23  C1y C    26.1100  -20.0900
            24  C1y C    24.9200  -19.3900
            25  C8y C    23.7300  -20.0900
            26  C8y C    23.7300  -21.4900
            27  C8x C    22.5400  -22.1200
            28  C8y C    21.3500  -21.4900
            29  O1a O    20.1600  -22.1200
            30  C8x C    21.3500  -20.0900
            31  C8x C    22.5400  -19.3900
            32  C1x C    24.9200  -22.1200
            33  C1x C    26.1100  -21.4900
            34  C1x C    24.9200  -18.0600
            35  C1x C    26.1100  -17.3600
            36  C1z C    27.3000  -18.0600
            37  C1y C    28.4900  -17.4300
            38  O1a O    28.4900  -16.0300
            39  C1x C    29.6100  -18.1300
            40  C1x C    29.6100  -19.4600
            41  C1a C    27.3000  -16.7300
BOND        46
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   22  23 1
            25   22  36 1
            26   22  40 1
            27   23  24 1
            28   23  33 1
            29   36  35 1
            30   36  37 1
            31   36  41 1 #Up
            32   40  39 1
            33   24  25 1
            34   24  34 1
            35   33  32 1
            36   37  38 1 #Up
            37   25  26 2
            38   25  31 1
            39   26  27 1
            40   31  30 2
            41   27  28 2
            42   28  29 1
            43   35  34 1
            44   37  39 1
            45   32  26 1
            46   30  28 1
BRACKET     1    18.2000  -23.0300   18.2000  -13.6500
            1    30.4500  -13.6500   30.4500  -23.0300
            1  2
 ORIGINAL  1    1   2   5  11  15  17  19  20  18  16  13   6  12   7   3   8
            1   14  10   4   9  23  22  21
 REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47