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CAS 96657-95-3 merenskine N-oxide molecular structure lightbox
CAS RN: 96657-95-3

merenskine N-oxide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96657-95-3
  • Purity/Analytical Methods: >99.0%
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96657-95-3 / (1R,4R,5R,6R,7R,17R)-4-(chloromethyl)-4,7-dihydroxy-5,6,7-trimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Standard CAS: 96657-95-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96657-95-3
Multi CAS
Yes
Molecular Formula
C18H26CLNO7
Molecular Weight
403.900000
Exact Mass
403.139780
InChI
InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1
InChIKey
UHJFDRHZOBLJTP-RYCCMMSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
95.31
TPSA
116.12

LogP / Solubility

WLOGP
0.47
MLOGP
0.44
Consensus LogP
0.3
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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