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CAS 1261393-77-4 [2H10]-Amiodarone hydrochloride molecular structure lightbox
CAS RN: 1261393-77-4

[2H10]-Amiodarone hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1261393-77-4
  • Purity/Analytical Methods: >99.0%
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1261393-77-4 / [4-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethoxy]-3,5-diiodophenyl]-(2-butyl-1-benzofuran-3-yl)methanone;hydrochloride

Standard CAS: 1261393-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261393-77-4
Multi CAS
No
Molecular Formula
C25H30ClI2NO3
Molecular Weight
691.800000
Exact Mass
691.063130
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(CCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCC)I)C([2H])([2H])C([2H])([2H])[2H].Cl
InChI
InChI=1S/C25H29I2NO3.ClH/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;1H/i2D3,3D3,5D2,6D2;
InChIKey
ITPDYQOUSLNIHG-XYDKDKLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
150.67
TPSA
42.68

LogP / Solubility

WLOGP
7.36
MLOGP
6.53
XLogP3
7.36
Consensus LogP
7.08
Log S (ESOL)
-8.32
Class (ESOL)
Insoluble
Log S (Ali)
-10.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.52
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)
-1.65

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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