![CAS 2101206-48-6 5,8,11-Trioxa-2-azatetradecanedioic acid, 1-(bicyclo[6.1.0]non-4-yn-9-ylmethyl) 14-(2,3,4,5,6-pentafluorophenyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101206-48-6.png)
CAS RN: 2101206-48-6
5,8,11-Trioxa-2-azatetradecanedioic acid, 1-(bicyclo[6.1.0]non-4-yn-9-ylmethyl) 14-(2,3,4,5,6-pentafluorophenyl) ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250331 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-48-6
- Purity/Analytical Methods: >99.0%
2101206-48-6 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2101206-48-6
Multi CAS
No
Molecular Formula
C26H30F5NO7
Molecular Weight
563.500000
Exact Mass
563.194243
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCOCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)CCC#C1
InChI
InChI=1S/C26H30F5NO7/c27-20-21(28)23(30)25(24(31)22(20)29)39-19(33)7-9-35-11-13-37-14-12-36-10-8-32-26(34)38-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,32,34)
InChIKey
KXWYFDXVBMIXQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
15
H-bond acceptors
7
H-bond donors
1
Molar refractivity
125.01
TPSA
92.32
LogP / Solubility
WLOGP
3.89
MLOGP
3.47
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
Class (SILICOS-IT)
Insoluble
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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