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CAS 1858223-95-6 LacDiNAc(I) MP Glycoside molecular structure lightbox
CAS RN: 1858223-95-6

LacDiNAc(I) MP Glycoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 1mg Out of stock 5-7 business days Inquiry
  • Product code: ICTM1776
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1858223-95-6 / N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 1858223-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1858223-95-6
Multi CAS
No
Molecular Formula
C23H34N2O12
Molecular Weight
530.500000
Exact Mass
530.211175
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC3=CC=C(C=C3)OC)NC(=O)C)CO)O)O
InChI
InChI=1S/C23H34N2O12/c1-10(28)24-16-20(32)18(30)14(8-26)35-22(16)37-21-17(25-11(2)29)23(36-15(9-27)19(21)31)34-13-6-4-12(33-3)5-7-13/h4-7,14-23,26-27,30-32H,8-9H2,1-3H3,(H,24,28)(H,25,29)/t14-,15-,16-,17-,18+,19-,20-,21-,22+,23-/m1/s1
InChIKey
QYRBZLMELQPTLF-SZQBMKRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
7
Molar refractivity
123.22
TPSA
205.5

LogP / Solubility

WLOGP
-3.01
MLOGP
-2.61
XLogP3
-1.9
Consensus LogP
-2.51
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-8.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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