IUPAC name
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILES
CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Compound class
Carcinogens; Estrogens, Non-Steroidal; Estrogens; Antineoplastic and Immunomodulating Agents; Hormones and Related Agents; Endocrine Therapy; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Synthetic Estrogens, Plain; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
Used in the treatment of prostate cancer. Previously used in the prevention of miscarriage or premature delivery in pregnant women prone to miscarriage or premature delivery.
Common name
Diethylstilbestrol
IUPAC name
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
SMILES
CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
INCHI
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
FORMULA
C18H20O2
Common name
Diethylstilbestrol
IUPAC name
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
Molecular weight
268.350
clogP
4.255
clogS
-4.228
HBond Acceptor
2
HBond Donor
2
Total Polar Surface Area
40.46
Number of Rings
2
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00074 | but-1-ene |
|
C(C)C=C | 0.0100 |
| FDBF00116 | (E)-hex-3-ene |
|
C(C)C=CCC | 0.0024 |
| FDBF00538 | 4-vinylphenol |
|
c1(ccc(cc1)O)C=C | 0.0017 |
| FDBF00539 | 4-(1-methylenepropyl)phenol |
|
c1(ccc(cc1)O)C(=C)CC | 0.0003 |
| FDBF00540 | 4-[(Z)-but-1-enyl]phenol |
|
c1(ccc(cc1)O)C=CCC | 0.0003 |
