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CAS 17942-32-4 L-PHENYL-D5-ALANINE-2,3,3-D3 molecular structure lightbox
CAS RN: 17942-32-4

L-PHENYL-D5-ALANINE-2,3,3-D3

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 5mg / 25mg / 100mg Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS17942-32-4
  • Purity/Analytical Methods: >99.0%
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17942-32-4 / (2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

Standard CAS: 17942-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17942-32-4
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
173.240000
Exact Mass
173.129193
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[C@@]([2H])(C(=O)O)N)[2H])[2H]
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D,6D2,8D
InChIKey
COLNVLDHVKWLRT-WYMAAGAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.76
TPSA
63.32

LogP / Solubility

WLOGP
0.64
MLOGP
0.56
XLogP3
-1.5
Consensus LogP
-0.1
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.27

Drug-likeness / Medicinal Chemistry

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

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