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CAS RN: 1356017-48-5
N-(Acetyl-d3)-S-(1-cyano-2-hydroxyethyl)cysteine DicyclohexylaMine Salt
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.20251023 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1356017-48-5
- Purity/Analytical Methods: >99.0%
1356017-48-5 / (2R)-3-(1-cyano-2-hydroxyethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid;N-cyclohexylcyclohexanamine
Basic Information
CAS
1356017-48-5
Multi CAS
No
Molecular Formula
C20H35N3O4S
Molecular Weight
416.600000
Exact Mass
416.253658
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSC(CO)C#N)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C8H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)10-7(8(13)14)4-15-6(2-9)3-11/h11-13H,1-10H2;6-7,11H,3-4H2,1H3,(H,10,12)(H,13,14)/t;6?,7-/m.0/s1/i;1D3
InChIKey
AEWZVNHASHNRAX-IJTRFPNGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.85
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
111.07
TPSA
122.45
LogP / Solubility
WLOGP
2.43
MLOGP
2.17
XLogP3
2.43
Consensus LogP
2.34
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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