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CAS 61145-33-3 CYANOMETHYL 2,3,4,6-TETRA-O-ACETYL-1-THIO-BETA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 61145-33-3

CYANOMETHYL 2,3,4,6-TETRA-O-ACETYL-1-THIO-BETA-D-GALACTOPYRANOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS61145-33-3
  • Purity/Analytical Methods: >99.0%
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61145-33-3 / [3,4,5-triacetyloxy-6-(cyanomethylsulfanyl)oxan-2-yl]methyl acetate

Standard CAS: 61145-33-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61145-33-3
Multi CAS
Yes
Molecular Formula
C16H21NO9S
Molecular Weight
403.400000
Exact Mass
403.093702
InChI
InChI=1S/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3/t12-,13+,14+,15-,16+/m1/s1
InChIKey
ZNQCXCWNORCJGV-CWVYHPPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
11
Molar refractivity
90.03
TPSA
138.22

LogP / Solubility

WLOGP
0.33
MLOGP
0.31
XLogP3
1.2
Consensus LogP
0.61
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
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)
-4.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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