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CAS 2208-40-4 6-(SULFONYLOXY)MELATONIN molecular structure lightbox
CAS RN: 2208-40-4

6-(SULFONYLOXY)MELATONIN

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260223 100mg In stock Shanghai Inquiry
Batchno.20260123 10mg In stock Shanghai Inquiry
Batchno.20250713 1mg In stock Shanghai Inquiry
Batchno.20260512 25mg In stock Shanghai Inquiry
Batchno.20260629 50mg In stock Shanghai Inquiry
Batchno.20250408 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2208-40-4
  • Purity/Analytical Methods: >99.0%
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2208-40-4 / [3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate

Standard CAS: 2208-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2208-40-4
Multi CAS
No
Molecular Formula
C13H16N2O6S
Molecular Weight
328.340000
Exact Mass
328.072907
SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O
InChI
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
InChIKey
QQEILXDLZRLTME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
79.42
TPSA
117.72

LogP / Solubility

WLOGP
1.04
MLOGP
0.93
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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