Responsive image

Common name


Raloxifene

IUPAC name


2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol

SMILES


OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

Compound class


Bone Density Conservation Agents; Estrogen Antagonists; Selective Estrogen Receptor Modulators; Antihypocalcemic Agents; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors;

Therapeutic area


For the prevention and treatment of osteoporosis in post-menopausal women, as well as prevention and treatment of corticosteroid-induced bone loss. Also for the reduction in the incidence of invasive breast cancer in postmenopausal women with osteoporosis or have a high risk for developing breast cancer.

Common name


Raloxifene

IUPAC name


2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol

SMILES


OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

INCHI


InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

FORMULA


C28H27NO4S

Responsive image

Common name


Raloxifene

IUPAC name


2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol

Molecular weight


473.583

clogP


6.517

clogS


-6.635

HBond Acceptor


5

HBond Donor


2

Total Polar
Surface Area


98.24

Number of Rings


5

Rotatable Bond


7

Drug ID Common name Structure CAS SMILE Frequency
FDBF00005 benzene Responsive image c1ccccc1 0.2824
FDBF00041 ethanol Responsive image CCO 0.1474
FDBF00211 anisole Responsive image COc1ccccc1 0.0423
FDBF00670 piperidine Responsive image N1CCCCC1 0.0199
FDBF00671 1-ethylpiperidine Responsive image N1(CCCCC1)CC 0.0106
FDBF01007 benzaldehyde Responsive image c1(ccccc1)C=O 0.0086
FDBF01049 4-hydroxybenzaldehyde Responsive image c1(ccc(cc1)C=O)O 0.0014
FDBF01050 4-methoxybenzaldehyde Responsive image COc1ccc(cc1)C=O 0.0014
FDBF01051 2-(1-piperidyl)ethanol Responsive image C(CN1CCCCC1)O 0.0010
FDBF01052 4-ethoxybenzaldehyde Responsive image C(C)Oc1ccc(cc1)C=O 0.0010
13 , 2