CAS RN: 890409-87-7
3-(Methylsulfonyl)-2,5-dioxopyrrolidin-1-yl 4-((5-nitropyridin-2-yl)disulfanyl)pentanoate
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.20260204 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS890409-87-7
- Purity/Analytical Methods: >99.0%
890409-87-7 / (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
Basic Information
CAS
890409-87-7
Multi CAS
No
Molecular Formula
C15H17N3O8S3
Molecular Weight
463.500000
Exact Mass
463.017778
InChI
InChI=1S/C15H17N3O8S3/c1-9(27-28-12-5-4-10(8-16-12)18(22)23)3-6-14(20)26-17-13(19)7-11(15(17)21)29(2,24)25/h4-5,8-9,11H,3,6-7H2,1-2H3
InChIKey
QGJALSNSJKAIFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
104.23
TPSA
153.85
LogP / Solubility
WLOGP
1.53
MLOGP
1.38
XLogP3
0.8
Consensus LogP
1.24
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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