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CAS 129572-48-1 5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide molecular structure lightbox
CAS RN: 129572-48-1

5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260624 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS129572-48-1
  • Purity/Analytical Methods: >99.0%
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129572-48-1 / N-[(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 129572-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129572-48-1
Multi CAS
No
Molecular Formula
C16H18BrClN2O6
Molecular Weight
449.700000
Exact Mass
448.003680
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)O)O
InChI
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14+,15-,16-/m1/s1
InChIKey
SUWPNTKTZYIFQT-LMXXTMHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
97
TPSA
124.04

LogP / Solubility

WLOGP
0.91
MLOGP
0.83
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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