CAS RN: 25461-01-2
BOC-CYS(SET)-OH DCHA
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.20260201 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS25461-01-2
- Purity/Analytical Methods: >99.0%
25461-01-2 / 3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
25461-01-2
Multi CAS
No
Molecular Formula
C10H19NO4S2
Molecular Weight
281.400000
Exact Mass
281.075550
SMILES
CCSSCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H19NO4S2/c1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
NRPCSVNXHSEWLO-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.38
TPSA
75.63
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.6
Consensus LogP
2.02
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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- Product Code: starshine_CAS25462-66-2
- Purity/Analytical method: >99.0%
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