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CAS 1217809-61-4 Ivabradine-d3 Hydrochloride molecular structure lightbox
CAS RN: 1217809-61-4

Ivabradine-d3 Hydrochloride

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Batchno.20250220 5mg Out of stock Inquiry
  • Product code: starshine_CAS1217809-61-4
  • Purity/Analytical Methods: >99.0%
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1217809-61-4 / 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

Standard CAS: 1217809-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217809-61-4
Multi CAS
No
Molecular Formula
C27H37ClN2O5
Molecular Weight
508.100000
Exact Mass
507.257930
SMILES
[2H]C([2H])([2H])N(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.Cl
InChI
InChI=1S/C27H36N2O5.ClH/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/m1./s1/i1D3;
InChIKey
HLUKNZUABFFNQS-AFMQDYKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.89
TPSA
60.47

LogP / Solubility

WLOGP
3.73
MLOGP
3.32
XLogP3
3.73
Consensus LogP
3.59
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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