CAS RN: 2101206-86-2
1-(4-Methyl-4-(pyridin-2-yldisulfanyl)pentanoyloxy)-2,5-dioxopyrrolidine-3-sulfonic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250708 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-86-2
- Purity/Analytical Methods: >99.0%
2101206-86-2 / 1-[4-methyl-4-(pyridin-2-yldisulfanyl)pentanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
Basic Information
CAS
2101206-86-2
Multi CAS
No
Molecular Formula
C15H18N2O7S3
Molecular Weight
434.500000
Exact Mass
434.027614
SMILES
CC(C)(CCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O)SSC2=CC=CC=N2
InChI
InChI=1S/C15H18N2O7S3/c1-15(2,26-25-11-5-3-4-8-16-11)7-6-13(19)24-17-12(18)9-10(14(17)20)27(21,22)23/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,22,23)
InChIKey
AOYGNECNMJPGMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
1
Molar refractivity
98.9
TPSA
130.94
LogP / Solubility
WLOGP
1.85
MLOGP
1.66
XLogP3
1.2
Consensus LogP
1.57
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-4.05
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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