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CAS 304462-60-0 7-DeMethyl Ivabradine molecular structure lightbox
CAS RN: 304462-60-0

7-DeMethyl Ivabradine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS304462-60-0
  • Purity/Analytical Methods: >99.0%
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304462-60-0 / 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-8-hydroxy-7-methoxy-2,5-dihydro-1H-3-benzazepin-4-one

Standard CAS: 304462-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304462-60-0
Multi CAS
Yes
Molecular Formula
C26H34N2O5
Molecular Weight
454.600000
Exact Mass
454.246772
InChI
InChI=1S/C26H34N2O5/c1-27(16-20-10-19-13-24(32-3)25(33-4)15-21(19)20)7-5-8-28-9-6-17-11-22(29)23(31-2)12-18(17)14-26(28)30/h11-13,15,20,29H,5-10,14,16H2,1-4H3/t20-/m1/s1
InChIKey
QBMUBWFMPCQUGQ-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.75
TPSA
71.47

LogP / Solubility

WLOGP
3.01
MLOGP
2.68
XLogP3
2.1
Consensus LogP
2.6
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

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

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