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CAS 159954-28-6 6-CHLORO-3-INDOLYL-BETA-D-GALACTOPYRANOSIDE molecular structure lightbox
CAS RN: 159954-28-6

6-CHLORO-3-INDOLYL-BETA-D-GALACTOPYRANOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250420 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS159954-28-6
  • Purity/Analytical Methods: >99.0%
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159954-28-6 / (2S,3R,4S,5S,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 159954-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159954-28-6
Multi CAS
No
Molecular Formula
C14H16ClNO6
Molecular Weight
329.730000
Exact Mass
329.066615
SMILES
C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
OQWBAXBVBGNSPW-RKQHYHRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
77.7
TPSA
115.17

LogP / Solubility

MLOGP
0.02
XLogP3
0.5
Consensus LogP
0.17
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-4.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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