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CAS 124735-06-4 S-acetylthiorphan molecular structure lightbox
CAS RN: 124735-06-4

S-acetylthiorphan

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 100mg In stock Inquiry
Batchno.20250804 25mg In stock Inquiry
Batchno.20251007 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260418 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS124735-06-4
  • Purity/Analytical Methods: >99.0%
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124735-06-4 / 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid

Standard CAS: 124735-06-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124735-06-4
Multi CAS
No
Molecular Formula
C14H17NO4S
Molecular Weight
295.360000
Exact Mass
295.087829
SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)
InChIKey
DCMKACHZOPSUHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.42
TPSA
83.47

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
1.5
Consensus LogP
1.34
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately 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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

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

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