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CAS 57467-13-7 Galβ(1-3)GlcNAc-β-pNP molecular structure lightbox
CAS RN: 57467-13-7

Galβ(1-3)GlcNAc-β-pNP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260221 1mg Out of stock 30 business days Inquiry
  • Product code: ICTG0420
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57467-13-7 / N-[5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

Standard CAS: 57467-13-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57467-13-7
Multi CAS
Yes
Molecular Formula
C20H28N2O13
Molecular Weight
504.400000
Exact Mass
504.159139
InChI
InChI=1S/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1
InChIKey
INMOOBMAIAWVBW-KDKNCOTBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
111.72
TPSA
230.54

LogP / Solubility

WLOGP
-3.26
MLOGP
-2.83
XLogP3
-2
Consensus LogP
-2.7
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
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)
-8.11

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
7.5

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