CAS RN: 201404-15-1
N-(Acetyl-d3)-S-benzyl-L-cysteine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS201404-15-1
- Purity/Analytical Methods: >99.0%
201404-15-1 / (2R)-3-benzylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
Basic Information
CAS
201404-15-1
Multi CAS
No
Molecular Formula
C12H15NO3S
Molecular Weight
256.340000
Exact Mass
256.096095
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1/i1D3
InChIKey
BJUXDERNWYKSIQ-DCLJDFQTSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.84
TPSA
66.4
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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