CAS RN: 2086689-04-3
N-(Azido-PEG2)-N-Fluorescein-PEG3-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.20251211 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2086689-04-3
- Purity/Analytical Methods: >99.0%
2086689-04-3 / 3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2086689-04-3
Multi CAS
No
Molecular Formula
C36H41N5O12S
Molecular Weight
767.800000
Exact Mass
767.247243
SMILES
C1=CC2=C(C=C1NC(=S)N(CCOCCOCCN=[N+]=[N-])CCOCCOCCOCCC(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
InChI
InChI=1S/C36H41N5O12S/c37-40-38-8-12-48-16-17-49-13-9-41(10-14-50-18-20-51-19-15-47-11-7-33(44)45)35(54)39-24-1-4-28-27(21-24)34(46)53-36(28)29-5-2-25(42)22-31(29)52-32-23-26(43)3-6-30(32)36/h1-6,21-23,42-43H,7-20H2,(H,39,54)(H,44,45)
InChIKey
PMJYXCRDKLEIKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
22
H-bond acceptors
13
H-bond donors
4
Molar refractivity
196.18
TPSA
223.47
LogP / Solubility
WLOGP
4.53
MLOGP
4.06
XLogP3
2.9
Consensus LogP
3.83
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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