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CAS 126787-65-3 3-Indoxyl-beta-D-galactopyranoside molecular structure lightbox
CAS RN: 126787-65-3

3-Indoxyl-beta-D-galactopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS126787-65-3
  • Purity/Analytical Methods: >99.0%
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126787-65-3 / (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

Standard CAS: 126787-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126787-65-3
Multi CAS
No
Molecular Formula
C14H17NO6
Molecular Weight
295.290000
Exact Mass
295.105587
SMILES
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11+,12+,13-,14-/m1/s1
InChIKey
XVARCVCWNFACQC-MBJXGIAVSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
72.69
TPSA
115.17

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.56
XLogP3
-0.1
Consensus LogP
-0.44
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.99

Drug-likeness / Medicinal Chemistry

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

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