![CAS 1795785-71-5 N-(Acetyl-d3)-S-[4-(2-pyridinyl)benzyl]-L-cysteine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62557829.gif)
CAS RN: 1795785-71-5
N-(Acetyl-d3)-S-[4-(2-pyridinyl)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.20260421 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1795785-71-5
- Purity/Analytical Methods: >99.0%
1795785-71-5 / (2R)-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
Basic Information
CAS
1795785-71-5
Multi CAS
No
Molecular Formula
C17H18N2O3S
Molecular Weight
333.400000
Exact Mass
333.122644
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSCC1=CC=C(C=C1)C2=CC=CC=N2)C(=O)O
InChI
InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1/i1D3
InChIKey
XZBPUXNKKKMWON-AVSFSGARSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.08
TPSA
79.29
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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