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CAS 1397682-61-9 Propargyl-PEG5-tetra-Ac-beta-D-galactose molecular structure lightbox
CAS RN: 1397682-61-9

Propargyl-PEG5-tetra-Ac-beta-D-galactose

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1397682-61-9
  • Purity/Analytical Methods: >99.0%
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1397682-61-9 / [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

Standard CAS: 1397682-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1397682-61-9
Multi CAS
No
Molecular Formula
C25H38O14
Molecular Weight
562.600000
Exact Mass
562.226156
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCCOCCOCCOCCOCC#C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H38O14/c1-6-7-30-8-9-31-10-11-32-12-13-33-14-15-34-25-24(38-20(5)29)23(37-19(4)28)22(36-18(3)27)21(39-25)16-35-17(2)26/h1,21-25H,7-16H2,2-5H3/t21-,22+,23+,24-,25-/m1/s1
InChIKey
OAGPELHTINAWKB-ZLOLNMDISA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.76
Rotatable bonds
19
H-bond acceptors
14
Molar refractivity
130.02
TPSA
160.58

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.15
XLogP3
0.1
Consensus LogP
-0.09
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly 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)
-6.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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