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CAS 1951-25-3 Amiodarone molecular structure lightbox
CAS RN: 1951-25-3

Amiodarone

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  • Product code: starshine_CAS1951-25-3
  • Purity/Analytical Methods: >99.0%
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1951-25-3 / (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone

Standard CAS: 1951-25-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1951-25-3
Multi CAS
No
Molecular Formula
C25H29I2NO3
Molecular Weight
645.300000
Exact Mass
645.023690
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
InChI
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKey
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
143.42
TPSA
42.68

LogP / Solubility

WLOGP
6.94
MLOGP
6.16
XLogP3
7.6
Consensus LogP
6.9
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.93
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)
-1.73

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 53 of 55 companies (only 3.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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