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CAS 370100-64-4 5-BROMO-4-CHLORO-3-INDOLYL BETA-D-GLUCURONIDE SODIUM SALT molecular structure lightbox
CAS RN: 370100-64-4

5-BROMO-4-CHLORO-3-INDOLYL BETA-D-GLUCURONIDE SODIUM SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS370100-64-4
  • Purity/Analytical Methods: >99.0%
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370100-64-4 / (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 370100-64-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
370100-64-4
Multi CAS
Yes
Molecular Formula
C14H13BRCLNO7
Molecular Weight
422.610000
Exact Mass
420.956390
InChI
InChI=1S/C14H13BrClNO7.Na.3H2O/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;;;;/h1-3,9-12,14,17-20H,(H,21,22);;3*1H2/q;+1;;;/p-1/t9-,10-,11+,12-,14+;;;;/m0..../s1
InChIKey
KSEGXDRRKCCCGG-BTCNKGGSSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
85.95
TPSA
132.24

LogP / Solubility

WLOGP
0.85
MLOGP
0.78
XLogP3
1.5
Consensus LogP
1.04
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-4.69

Drug-likeness / Medicinal Chemistry

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

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