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CAS 500791-70-8 Des(Methylsulfonyl) Dronedarone Oxalate molecular structure lightbox
CAS RN: 500791-70-8

Des(Methylsulfonyl) Dronedarone Oxalate

  • Product code: SSC-156447
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 500791-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

500791-70-8 / (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid

Standard CAS: 500791-70-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500791-70-8
Multi CAS
Yes
Molecular Formula
C32H44N2O7
Molecular Weight
568.700000
Exact Mass
568.314852
InChI
InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
VJVFIQVIPOMHOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
15
Fraction Csp3
0.47
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
3
Molar refractivity
160.75
TPSA
143.3

LogP / Solubility

WLOGP
6.42
MLOGP
5.69
XLogP3
6.42
Consensus LogP
6.18
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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