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CAS 96657-94-2 merenskine molecular structure lightbox
CAS RN: 96657-94-2

merenskine

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Batchno.20250117 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96657-94-2
  • Purity/Analytical Methods: >99.0%
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96657-94-2 / (1R,4R,5R,6R,7R,17R)-4-(chloromethyl)-4,7-dihydroxy-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Standard CAS: 96657-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96657-94-2
Multi CAS
No
Molecular Formula
C18H26CLNO6
Molecular Weight
387.900000
Exact Mass
387.144865
InChI
InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1
InChIKey
PQVSFJDPIWTHNX-FQPKLTCISA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
93.52
TPSA
96.3

LogP / Solubility

WLOGP
0.46
MLOGP
0.43
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.68
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)
-4.76

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

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