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CAS 144110-43-0 5-Bromo-6-chloro-3-indolyl β-D-Glucuronide Cyclohexylammonium Salt [for Biochemical Research] molecular structure lightbox
CAS RN: 144110-43-0

5-Bromo-6-chloro-3-indolyl β-D-Glucuronide Cyclohexylammonium Salt [for Biochemical Research]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251203 10mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTB4128
  • Purity/Analytical Methods: >98.0%(HPLC)
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144110-43-0 / (2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine

Standard CAS: 144110-43-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144110-43-0
Multi CAS
No
Molecular Formula
C20H26BrClN2O7
Molecular Weight
521.800000
Exact Mass
520.061190
SMILES
C1CCC(CC1)N.C1=C2C(=CC(=C1Br)Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
HGZDFBMYVMPFHR-CYRSAHDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
6
Molar refractivity
117.01
TPSA
158.26

LogP / Solubility

WLOGP
2.13
MLOGP
1.92
XLogP3
2.13
Consensus LogP
2.06
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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