CAS RN: 148849-68-7
ent-Ivabradine Hydrochloride
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS148849-68-7
- Purity/Analytical Methods: >99.0%
148849-68-7 / 3-[3-[[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
Basic Information
CAS
148849-68-7
Multi CAS
No
Molecular Formula
C27H37ClN2O5
Molecular Weight
505.000000
Exact Mass
504.239100
SMILES
CN(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-;/m0./s1
InChIKey
HLUKNZUABFFNQS-BOXHHOBZSA-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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