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CAS 136098-02-7 ALPHA-DELTA-UA-[1->4]-GLCN-6S SODIUM SALT molecular structure lightbox
CAS RN: 136098-02-7

ALPHA-DELTA-UA-[1->4]-GLCN-6S SODIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136098-02-7
  • Purity/Analytical Methods: >99.0%
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136098-02-7 / ALPHA-DELTA-UA-[1->4]-GLCN-6S SODIUM SALT

Standard CAS: 136098-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136098-02-7
Multi CAS
No
Molecular Formula
C12H19NNaO13S
Molecular Weight
440.340000
Exact Mass
440.047480
SMILES
C1=C(OC(C(C1O)O)OC(C(COS(=O)(=O)O)O)C(C(C=O)N)O)C(=O)O.[Na]
InChI
InChI=1S/C12H19NO13S.Na/c13-4(2-14)8(17)10(6(16)3-24-27(21,22)23)26-12-9(18)5(15)1-7(25-12)11(19)20;/h1-2,4-6,8-10,12,15-18H,3,13H2,(H,19,20)(H,21,22,23);
InChIKey
PZZOMOYPUZNPJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
7
Molar refractivity
86.79
TPSA
243.37

LogP / Solubility

WLOGP
-4.9
MLOGP
-4.28
XLogP3
-4.9
Consensus LogP
-4.69
Log S (ESOL)
1.17
Class (ESOL)
Highly soluble
Log S (Ali)
0.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.34
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)
-8.88

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

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