CAS RN: 2100306-50-9
N-(Azido-PEG3)-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.20260202 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2100306-50-9
- Purity/Analytical Methods: >99.0%
2100306-50-9 / 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2100306-50-9
Multi CAS
No
Molecular Formula
C38H45N5O13S
Molecular Weight
811.900000
Exact Mass
811.273458
SMILES
C1=CC2=C(C=C1NC(=S)N(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCN=[N+]=[N-])C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
InChI
InChI=1S/C38H45N5O13S/c39-42-40-8-12-50-16-20-54-22-18-52-14-10-43(9-13-51-17-21-53-19-15-49-11-7-35(46)47)37(57)41-26-1-4-30-29(23-26)36(48)56-38(30)31-5-2-27(44)24-33(31)55-34-25-28(45)3-6-32(34)38/h1-6,23-25,44-45H,7-22H2,(H,41,57)(H,46,47)
InChIKey
VGMWZPOXYYJXCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
25
H-bond acceptors
14
H-bond donors
4
Molar refractivity
207
TPSA
232.7
LogP / Solubility
WLOGP
4.55
MLOGP
4.08
XLogP3
2.7
Consensus LogP
3.78
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.71
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)
-4.44
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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