CAS RN: 2141976-33-0
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Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 5mg / 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2141976-33-0
- Purity/Analytical Methods: >99.0%
2141976-33-0 / [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
2141976-33-0
Multi CAS
No
Molecular Formula
C26H37N3O8
Molecular Weight
519.600000
Exact Mass
519.258065
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)CCC#C1
InChI
InChI=1S/C26H37N3O8/c30-23(9-12-29-24(31)7-8-25(29)32)27-10-13-34-15-17-36-18-16-35-14-11-28-26(33)37-19-22-20-5-3-1-2-4-6-21(20)22/h7-8,20-22H,3-6,9-19H2,(H,27,30)(H,28,33)/t20-,21+,22?
InChIKey
ZZRUYTQNTVMKLG-CBQGHPETSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.69
Rotatable bonds
17
H-bond acceptors
8
H-bond donors
2
Molar refractivity
132.01
TPSA
132.5
LogP / Solubility
WLOGP
0.63
MLOGP
0.6
XLogP3
0.4
Consensus LogP
0.54
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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