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CAS 195454-31-0 Raloxifene N-Oxide molecular structure lightbox
CAS RN: 195454-31-0

Raloxifene N-Oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS195454-31-0
  • Purity/Analytical Methods: >99.0%
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195454-31-0 / [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(1-oxidopiperidin-1-ium-1-yl)ethoxy]phenyl]methanone

Standard CAS: 195454-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195454-31-0
Multi CAS
No
Molecular Formula
C28H27NO5S
Molecular Weight
489.600000
Exact Mass
489.160994
SMILES
C1CC[N+](CC1)(CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)[O-]
InChI
InChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)34-17-16-29(33)14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKey
KNADIZJVEMEXLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
138.04
TPSA
89.82

LogP / Solubility

WLOGP
6.09
MLOGP
5.39
XLogP3
5.5
Consensus LogP
5.66
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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