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CAS 1072896-38-8 Neu5Gcα(2-6)Galβ MP Glycoside molecular structure lightbox
CAS RN: 1072896-38-8

Neu5Gcα(2-6)Galβ MP Glycoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260412 5mg Out of stock 8-10 business days Inquiry
  • Product code: ICTN0794
  • Purity/Analytical Methods: >97.0%(HPLC)
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1072896-38-8 / 4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

CHEMBL500985 | Neu5Gc alpha(2-6)Gal beta MP Glycoside | MFCD10566924

Standard CAS: 1072896-38-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072896-38-8
Multi CAS
Yes
Molecular Formula
C24H35NO16
Molecular Weight
593.500000
Exact Mass
593.195584
SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3(CC(C(C(O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O
InChI
InChI=1S/C24H35NO16/c1-37-10-2-4-11(5-3-10)39-22-20(34)19(33)18(32)14(40-22)9-38-24(23(35)36)6-12(28)16(25-15(30)8-27)21(41-24)17(31)13(29)7-26/h2-5,12-14,16-22,26-29,31-34H,6-9H2,1H3,(H,25,30)(H,35,36)/t12?,13-,14?,16?,17-,18?,19?,20?,21?,22?,24?/m1/s1
InChIKey
QDQXPAOHAVZJRT-KGQDXXEWSA-N
Synonyms
CHEMBL500985 Neu5Gc alpha(2-6)Gal beta MP Glycoside MFCD10566924 C24H35NO16 BDBM50274238

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
15
H-bond donors
10
Molar refractivity
130.23
TPSA
274.39

LogP / Solubility

WLOGP
-4.98
MLOGP
-4.34
XLogP3
-3.9
Consensus LogP
-4.41
Log S (ESOL)
0.3
Class (ESOL)
Highly soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
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)
-9.88

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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