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Raloxifene

PubChem CID: 5035

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Compound Synonyms raloxifene, 84449-90-1, Keoxifene, Raloxifeno, Raloxifenum, Raloxifenum [Latin], Raloxifeno [Spanish], Raloxiphene, Eviden, Raxeto, LY 139481, LY-139481, Pharoxifene, CCRIS 7129, HSDB 7460, UNII-YX9162EO3I, NSC-747974, CHEBI:8772, YX9162EO3I, DTXSID3023550, 2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol, CHEMBL81, J22.982B, (2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone, Keoxifene, LY 139481, , Methanone, (6-hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)-, DTXCID803550, Raloxifene (INN), Raloxifenum (Latin), [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone, NSC 747974, RALOXIFENE [INN], Raloxifene [INN:BAN], 2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol, Methanone, [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, NCGC00015889-05, CAS-82640-04-8, Raloxifene, 6, (6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl)(4-(2-piperidin-1-ylethoxy)phenyl)methanone, [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone, [2-(4-hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone, [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, Keoxifene, LY 139481, Raloxifene, [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone, Eviden (TN), MFCD00866415, Raxeto (TN), Raloxifene (Standard), LY139481, RALOXIFENE [MI], (2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1- piperidinyl)ethoxy)phenyl)methanone, Prestwick0_000862, Prestwick1_000862, Prestwick2_000862, Prestwick3_000862, Lopac-R-1402, RALOXIFENE [HSDB], RALOXIFENE [VANDF], SCHEMBL6144, RALOXIFENE [WHO-DD], Lopac0_001051, BSPBio_000903, KBioGR_002361, KBioSS_002364, BIDD:ER0216, BIDD:GT0795, SPBio_002824, BPBio1_000995, GTPL2820, BDBM19441, KBio2_002361, KBio2_004929, KBio2_007497, KBio3_002840, G03XC01, cid_11071264, cMAP_000032, HMS2089F06, HMS3742O11, BCP09772, Tox21_202603, HY-13738R, NSC747974, NSC761389, s5781, AKOS015896267, AC-8399, CCG-205128, DB00481, NSC-761389, SDCCGSBI-0051021.P003, [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone, MRF-0000684, SMP2_000095, NCGC00015889-01, NCGC00015889-02, NCGC00015889-04, NCGC00015889-06, NCGC00015889-07, NCGC00015889-08, NCGC00015889-10, NCGC00015889-22, NCGC00092353-02, NCGC00092353-04, NCGC00260151-01, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, AS-35086, FR175031, HY-13738, SBI-0051021.P002, CAS-84449-90-1, CS-0007764, NS00005279, EN300-58333, VU0155042-3, C07228, D08465, A916152, Q425223, BRD-K63828191-003-11-5, BRD-K63828191-003-32-1, BRD-K63828191-003-33-9, BRD-K63828191-003-34-7, 6-hydroxy-2-(4-hydoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hydoxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-Hydroxy-2-(4-Hydroxyphenyl)-3-[4(2-Piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2piperidinoethoxy)-benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo [b]thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hydroxyphenyl)-3[-4-(2piperidinoethoxy)benzoyl]benzo[b]thiophene, 6-hydroxy-2-(4-hyroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, (6-Hydroxy-2-(4-hydroxyphenyl)-benzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone, [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl] [4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, Raloxifeno, [6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophen-3-yl]-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-methanone, [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo-[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1-piperidinyl)ethoxy]phenyl]methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1piperidinyl)ethoxy]phenyl]methanone, 6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-piperidinyl)ethoxy]phenyl methanone
Topological Polar Surface Area 98.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 655.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P03372, Q92731, Q62986, P06211, P19785, Q15125, Q99720, P32352, P25779, Q13393, O14939, P70496, P41595, P02545, P46063, P19838, P16473, P42345, Q9NUW8, P10636, P33261, P51450, P00352, P16050, Q03164, P15917, O75604, P08482, P40225, P04637, Q99714, P10635, P08684, P11712, Q06278, O54754, Q9Z0U5, Q5FB27, P04062, Q16236, P21728, Q99549, Q96KQ7, O15648, P83916, Q96QE3, n.a., Q99700, O94782, P22303, P29274, P43140, P15823, P25100, P08913, P18089, P18825, P23975, P14416, P35462, Q01959, P41143, P41145, P35372, P06241, P28564, P28223, P28335, P31645, P21452, P25094, O75496, P50406, P80456, Q96RI1, O75469, P14902, P01031, P0DTD1, P10275, Q03181, P04792, P05412
Iupac Name [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
Prediction Hob 0.0
Target Id NPT108, NPT248, NPT4110, NPT296, NPT4698, NPT4699, NPT291, NPT483, NPT47, NPT163, NPT210, NPT940, NPT50, NPT51, NPT213, NPT94, NPT792, NPT45, NPT96, NPT539, NPT149, NPT110, NPT109, NPT212, NPT2742, NPT204, NPT217, NPT221, NPT222, NPT223, NPT224, NPT228, NPT242, NPT243, NPT244, NPT246, NPT271, NPT272, NPT145, NPT14, NPT290, NPT292, NPT295, NPT298, NPT294, NPT540, NPT543
Xlogp 6.1
Molecular Formula C28H27NO4S
Prediction Swissadme 0.0
Inchi Key GZUITABIAKMVPG-UHFFFAOYSA-N
Fcsp3 0.25
Logs -4.733
Rotatable Bond Count 7.0
Logd 4.103
Compound Name Raloxifene
Prediction Hob Swissadme 0.0
Exact Mass 473.166
Formal Charge 0.0
Monoisotopic Mass 473.166
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 473.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -6.608041623529413
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
Smiles C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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