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CAS 1346601-03-3 3-Indoxyl Sulfate-d4 PotassiuM Salt molecular structure lightbox
CAS RN: 1346601-03-3

3-Indoxyl Sulfate-d4 PotassiuM Salt

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Batchno.20260413 1mg Out of stock Inquiry
  • Product code: starshine_CAS1346601-03-3
  • Purity/Analytical Methods: >99.0%
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1346601-03-3 / potassium 1H-indol-3-yl sulfate

Standard CAS: 1346601-03-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1346601-03-3
Multi CAS
No
Molecular Formula
C8H6KNO4S
Molecular Weight
251.300000
Exact Mass
250.965460
SMILES
C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+]
InChI
InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1
InChIKey
MDAWATNFDJIBBD-UHFFFAOYSA-M

Physical Properties

Physical Description
White to off-white crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.62
TPSA
82.22

LogP / Solubility

WLOGP
-1.99
MLOGP
-1.74
XLogP3
-1.99
Consensus LogP
-1.91
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.12
Class (SILICOS-IT)
Highly 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)
-5.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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