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CAS 321897-68-1 L4 molecular structure lightbox
CAS RN: 321897-68-1

L4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250929 1mg Out of stock 30 business days Inquiry
  • Product code: ICTL0325
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321897-68-1 / disodium;[(3R,4S,5S,6S)-6-[(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Standard CAS: 321897-68-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
321897-68-1
Multi CAS
Yes
Molecular Formula
C14H23NNA2O17S2
Molecular Weight
587.400000
Exact Mass
587.020279
InChI
InChI=1S/C14H25NO17S2.2Na/c1-4(16)15-7-9(18)12(6(30-13(7)21)3-29-34(25,26)27)32-14-11(20)10(19)8(17)5(31-14)2-28-33(22,23)24;;/h5-14,17-21H,2-3H2,1H3,(H,15,16)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t5?,6?,7-,8-,9+,10-,11-,12+,13+,14-;;/m0../s1
InChIKey
WNRBKGCBRFNJMG-GGXBZIGKSA-L

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.93
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
6
Molar refractivity
97.34
TPSA
290.8

LogP / Solubility

WLOGP
-12.28
MLOGP
-10.76
XLogP3
-12.28
Consensus LogP
-11.77
Log S (ESOL)
4.85
Class (ESOL)
Highly soluble
Log S (Ali)
4.49
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.63
Class (SILICOS-IT)
Highly 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)
-15.02

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
9

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