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CAS 385398-89-0 STN EPITOPE, N-ACETATE molecular structure lightbox
CAS RN: 385398-89-0

STN EPITOPE, N-ACETATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 2mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS385398-89-0
  • Purity/Analytical Methods: >99.0%
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385398-89-0 / 5-acetamido-2-[[5-acetamido-6-(2-acetamido-2-carboxyethoxy)-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Standard CAS: 385398-89-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
385398-89-0
Multi CAS
Yes
Molecular Formula
C24H39N3O17
Molecular Weight
641.600000
Exact Mass
641.227947
InChI
InChI=1S/C24H39N3O17/c1-8(29)25-11(21(37)38)6-41-22-16(27-10(3)31)19(36)18(35)14(43-22)7-42-24(23(39)40)4-12(32)15(26-9(2)30)20(44-24)17(34)13(33)5-28/h11-20,22,28,32-36H,4-7H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)(H,37,38)(H,39,40)
InChIKey
XTQCCEVOMHPMKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.79
Rotatable bonds
14
H-bond acceptors
15
H-bond donors
11
Molar refractivity
137.99
TPSA
320.2

LogP / Solubility

WLOGP
-6.29
MLOGP
-5.48
XLogP3
-6.1
Consensus LogP
-5.96
Log S (ESOL)
1.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
Class (SILICOS-IT)
Very 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)
-11.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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