CAS RN: 1331892-61-5
N-Acetyl-S-(3,4-dimethylbenzene)-L-cysteine-d3
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.20250323 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1331892-61-5
- Purity/Analytical Methods: >99.0%
1331892-61-5 / (2R)-3-(3,4-dimethylphenyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
Basic Information
CAS
1331892-61-5
Multi CAS
No
Molecular Formula
C13H17NO3S
Molecular Weight
270.360000
Exact Mass
270.111745
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSC1=CC(=C(C=C1)C)C)C(=O)O
InChI
InChI=1S/C13H17NO3S/c1-8-4-5-11(6-9(8)2)18-7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1/i3D3
InChIKey
ZLJANJUVOQDAHZ-OGWVHELISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.88
TPSA
66.4
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.94
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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