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CAS 207606-55-1 5-BROMO-4-CHLORO-3-INDOXYL-BETA-D-XYLOPYRANOSIDE molecular structure lightbox
CAS RN: 207606-55-1

5-BROMO-4-CHLORO-3-INDOXYL-BETA-D-XYLOPYRANOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS207606-55-1
  • Purity/Analytical Methods: >99.0%
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207606-55-1 / (2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol

Standard CAS: 207606-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207606-55-1
Multi CAS
No
Molecular Formula
C13H13BrClNO5
Molecular Weight
378.600000
Exact Mass
376.966560
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CNC3=C2C(=C(C=C3)Br)Cl)O)O)O
InChI
InChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11+,12-,13+/m1/s1
InChIKey
LXVCKAHHHVVOJV-KQXJFYCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
79.4
TPSA
94.94

LogP / Solubility

WLOGP
1.4
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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