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CAS 2054339-00-1 Fluorescein-DBCO molecular structure lightbox
CAS RN: 2054339-00-1

Fluorescein-DBCO

  • Product code: SSC-096596
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2054339-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2054339-00-1 / 1-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

Standard CAS: 2054339-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2054339-00-1
Multi CAS
No
Molecular Formula
C39H27N3O6S
Molecular Weight
665.700000
Exact Mass
665.162057
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
InChI
InChI=1S/C39H27N3O6S/c43-27-12-15-31-34(20-27)47-35-21-28(44)13-16-32(35)39(31)30-14-11-26(19-29(30)37(46)48-39)41-38(49)40-18-17-36(45)42-22-25-7-2-1-5-23(25)9-10-24-6-3-4-8-33(24)42/h1-8,11-16,19-21,43-44H,17-18,22H2,(H2,40,41,49)
InChIKey
FGEDVMJBPDYXLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
30
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
186.92
TPSA
120.36

LogP / Solubility

WLOGP
6.29
MLOGP
5.59
XLogP3
5.6
Consensus LogP
5.83
Log S (ESOL)
-8.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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