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CAS 61025-09-0 Tolyl 2,3,4-tri-O-acetyl-1-thio-beta-D-glucuronic acid methyl ester, Thiocresyl 2,3,4-tri-O-acetyl-beta-D-glucuronic acid methyl ester molecular structure lightbox
CAS RN: 61025-09-0

Tolyl 2,3,4-tri-O-acetyl-1-thio-beta-D-glucuronic acid methyl ester, Thiocresyl 2,3,4-tri-O-acetyl-beta-D-glucuronic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS61025-09-0
  • Purity/Analytical Methods: >99.0%
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61025-09-0 / methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate

Standard CAS: 61025-09-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61025-09-0
Multi CAS
Yes
Molecular Formula
C20H24O9S
Molecular Weight
440.500000
Exact Mass
440.114104
InChI
InChI=1S/C14H18O6S/c1-7-3-5-8(6-4-7)21-14-11(17)9(15)10(16)12(20-14)13(18)19-2/h3-6,9-12,14-17H,1-2H3/t9-,10-,11+,12-,14-/m0/s1
InChIKey
KIEJIDLAINZJJS-HNRZYHPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
10
Molar refractivity
104.38
TPSA
114.43

LogP / Solubility

WLOGP
1.78
MLOGP
1.6
XLogP3
2.4
Consensus LogP
1.93
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly 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)
-4.14

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
5

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