CAS RN: 2126805-02-3
endo-BCN-PEG8-acid
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.20260625 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2126805-02-3
- Purity/Analytical Methods: >99.0%
2126805-02-3 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2126805-02-3
Multi CAS
No
Molecular Formula
C30H51NO12
Molecular Weight
617.700000
Exact Mass
617.341126
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CCC#C1
InChI
InChI=1S/C30H51NO12/c32-29(33)7-9-35-11-13-37-15-17-39-19-21-41-23-24-42-22-20-40-18-16-38-14-12-36-10-8-31-30(34)43-25-28-26-5-3-1-2-4-6-27(26)28/h26-28H,3-25H2,(H,31,34)(H,32,33)/t26-,27+,28?
InChIKey
RTKJPUANVDIPPF-FITHBNAOSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Fraction Csp3
0.87
Rotatable bonds
29
H-bond acceptors
11
H-bond donors
2
Molar refractivity
154.87
TPSA
149.47
LogP / Solubility
WLOGP
1.76
MLOGP
1.6
XLogP3
0.6
Consensus LogP
1.32
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble
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)
-5.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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