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CAS 85642-08-6 Mono-iodo amiodarone molecular structure lightbox
CAS RN: 85642-08-6

Mono-iodo amiodarone

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250816 100mg In stock Shanghai Inquiry
Batchno.20260505 1g In stock Shanghai Inquiry
Batchno.20260323 250mg In stock Shanghai Inquiry
Batchno.20250502 50mg In stock Shanghai Inquiry
Batchno.20260327 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS85642-08-6
  • Purity/Analytical Methods: >99.0%
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85642-08-6 / (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone

Standard CAS: 85642-08-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85642-08-6
Multi CAS
Yes
Molecular Formula
C25H30InO3
Molecular Weight
519.400000
Exact Mass
519.127040
InChI
InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
InChIKey
DKWLFFXBYKTKRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
130.7
TPSA
42.68

LogP / Solubility

WLOGP
6.33
MLOGP
5.61
XLogP3
6.9
Consensus LogP
6.28
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39

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
2.5

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