CAS RN: 1331907-55-1
N-(Acetyl-d3)-S-allyl-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 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1331907-55-1
- Purity/Analytical Methods: >99.0%
1331907-55-1 / (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
Basic Information
CAS
1331907-55-1
Multi CAS
No
Molecular Formula
C8H13NO3S
Molecular Weight
206.280000
Exact Mass
206.080445
SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSCC=C)C(=O)O
InChI
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i2D3
InChIKey
LKRAEHUDIUJBSF-HMQROFFESA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.76
TPSA
66.4
LogP / Solubility
WLOGP
0.49
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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