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CAS 17795-26-5 3-(allylsulphinyl)-L-alanine molecular structure lightbox
CAS RN: 17795-26-5

3-(allylsulphinyl)-L-alanine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250329 5mg / 20mg Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS17795-26-5
  • Purity/Analytical Methods: >99.0%
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17795-26-5 / (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid

Standard CAS: 17795-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17795-26-5
Multi CAS
No
Molecular Formula
C6H11NO3S
Molecular Weight
177.220000
Exact Mass
177.045964
SMILES
C=CCS(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
InChIKey
XUHLIQGRKRUKPH-ITZCMCNPSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.68
TPSA
80.39

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.59
XLogP3
-3.5
Consensus LogP
-1.59
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-4.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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