CAS RN: 890409-86-6
SNPB-sulfo-Me
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.20260617 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS890409-86-6
- Purity/Analytical Methods: >99.0%
890409-86-6 / (3-methylsulfonyl-2,5-dioxopyrrolidin-1-yl) 4-[(5-nitro-2-pyridinyl)disulfanyl]butanoate
Basic Information
CAS
890409-86-6
Multi CAS
No
Molecular Formula
C14H15N3O8S3
Molecular Weight
449.500000
Exact Mass
449.002128
InChI
InChI=1S/C14H15N3O8S3/c1-28(23,24)10-7-12(18)16(14(10)20)25-13(19)3-2-6-26-27-11-5-4-9(8-15-11)17(21)22/h4-5,8,10H,2-3,6-7H2,1H3
InChIKey
RIXGLVALRPRFJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
99.63
TPSA
153.85
LogP / Solubility
WLOGP
1.14
MLOGP
1.03
XLogP3
0.4
Consensus LogP
0.86
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-4.65
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
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