CAS RN: 663598-61-6
2,5-Dioxopyrrolidin-1-yl 4-((5-nitropyridin-2-yl)disulfanyl)pentanoate
- Product code: SSC-176016
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
663598-61-6 / (2,5-dioxopyrrolidin-1-yl) 4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
Basic Information
CAS
663598-61-6
Multi CAS
No
Molecular Formula
C14H15N3O6S2
Molecular Weight
385.400000
Exact Mass
385.040228
InChI
InChI=1S/C14H15N3O6S2/c1-9(24-25-11-4-3-10(8-15-11)17(21)22)2-7-14(20)23-16-12(18)5-6-13(16)19/h3-4,8-9H,2,5-7H2,1H3
InChIKey
JFSJKWBYKAONEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
90.21
TPSA
119.71
LogP / Solubility
WLOGP
2.51
MLOGP
2.23
XLogP3
1.3
Consensus LogP
2.01
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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
Yes
Log Kp (skin permeation)
-3.29
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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