CAS RN: 1628113-16-5
2,5-Dioxo-1-(4-(pyridin-2-yldisulfanyl)butanoyloxy)pyrrolidine-3-sulfonic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1628113-16-5
- Purity/Analytical Methods: >99.0%
1628113-16-5 / 2,5-dioxo-1-[4-(pyridin-2-yldisulfanyl)butanoyloxy]pyrrolidine-3-sulfonic acid
Basic Information
CAS
1628113-16-5
Multi CAS
No
Molecular Formula
C13H14N2O7S3
Molecular Weight
406.500000
Exact Mass
405.996314
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2)S(=O)(=O)O
InChI
InChI=1S/C13H14N2O7S3/c16-11-8-9(25(19,20)21)13(18)15(11)22-12(17)5-3-7-23-24-10-4-1-2-6-14-10/h1-2,4,6,9H,3,5,7-8H2,(H,19,20,21)
InChIKey
QTOCZEQWVKQCHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
89.68
TPSA
130.94
LogP / Solubility
WLOGP
1.08
MLOGP
0.97
XLogP3
0.6
Consensus LogP
0.88
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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