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CAS 1159977-58-8 “7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene (Raloxifene Impurity)” molecular structure lightbox
CAS RN: 1159977-58-8

“7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene (Raloxifene Impurity)”

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  • Product code: starshine_CAS1159977-58-8
  • Purity/Analytical Methods: >99.0%
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1159977-58-8 / [6-hydroxy-2-(4-hydroxyphenyl)-7-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene | 7-(4-(2-Piperidinyl)ethoxy)benzoyl raloxifene | UNII-POP5974Q1I

Standard CAS: 1159977-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159977-58-8
Multi CAS
Yes
Molecular Formula
C42H44N2O6S
Molecular Weight
704.900000
Exact Mass
704.292008
SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4C(=O)C5=CC=C(C=C5)OCCN6CCCCC6)O)C7=CC=C(C=C7)O
InChI
InChI=1S/C42H44N2O6S/c45-32-13-7-31(8-14-32)41-37(39(47)29-9-15-33(16-10-29)49-27-25-43-21-3-1-4-22-43)35-19-20-36(46)38(42(35)51-41)40(48)30-11-17-34(18-12-30)50-28-26-44-23-5-2-6-24-44/h7-20,45-46H,1-6,21-28H2
InChIKey
ZIQUILNLPRCFRB-UHFFFAOYSA-N
Synonyms
7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene 7-(4-(2-Piperidinyl)ethoxy)benzoyl raloxifene UNII-POP5974Q1I POP5974Q1I DTXSID10151254

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
27
Fraction Csp3
0.33
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
2
Molar refractivity
201.91
TPSA
99.54

LogP / Solubility

WLOGP
8.17
MLOGP
7.25
XLogP3
8.8
Consensus LogP
8.07
Log S (ESOL)
-8.89
Class (ESOL)
Insoluble
Log S (Ali)
-11.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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