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CAS 326594-34-7 Fraxamoside molecular structure lightbox
CAS RN: 326594-34-7

Fraxamoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS326594-34-7
  • Purity/Analytical Methods: >99.0%
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326594-34-7 / methyl (1S,3S,7S,12R,15R,16S,17S,18R)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

Standard CAS: 326594-34-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
326594-34-7
Multi CAS
Yes
Molecular Formula
C25H30O13
Molecular Weight
538.500000
Exact Mass
538.168641
InChI
InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m0/s1
InChIKey
QVUZRUJONIJRDT-PPKUYGORSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
2
H-bond acceptors
13
H-bond donors
5
Molar refractivity
124.03
TPSA
190.67

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.05
XLogP3
-1.1
Consensus LogP
-0.42
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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