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CAS 2353409-62-6 Flurescein-PEG5-NHS ester molecular structure lightbox
CAS RN: 2353409-62-6

Flurescein-PEG5-NHS ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2353409-62-6
  • Purity/Analytical Methods: >99.0%
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2353409-62-6 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2353409-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-62-6
Multi CAS
No
Molecular Formula
C38H41N3O14S
Molecular Weight
795.800000
Exact Mass
795.230924
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O
InChI
InChI=1S/C38H41N3O14S/c42-25-2-5-29-31(22-25)53-32-23-26(43)3-6-30(32)38(29)28-4-1-24(21-27(28)36(47)54-38)40-37(56)39-10-12-49-14-16-51-18-20-52-19-17-50-15-13-48-11-9-35(46)55-41-33(44)7-8-34(41)45/h1-6,21-23,42-43H,7-20H2,(H2,39,40,56)
InChIKey
SBHQUOCPGORZNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
20
H-bond acceptors
15
H-bond donors
4
Molar refractivity
198.14
TPSA
209.88

LogP / Solubility

WLOGP
3.03
MLOGP
2.74
XLogP3
1.2
Consensus LogP
2.32
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
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)
-5.42

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
6.5

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