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CAS 23127-41-5 N-acetyl-S-allylcysteine molecular structure lightbox
CAS RN: 23127-41-5

N-acetyl-S-allylcysteine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS23127-41-5
  • Purity/Analytical Methods: >99.0%
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23127-41-5 / (2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid

Standard CAS: 23127-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23127-41-5
Multi CAS
No
Molecular Formula
C8H13NO3S
Molecular Weight
203.260000
Exact Mass
203.061614
SMILES
CC(=O)N[C@@H](CSCC=C)C(=O)O
InChI
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey
LKRAEHUDIUJBSF-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.76
TPSA
66.4

LogP / Solubility

WLOGP
0.49
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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