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CAS 185318-75-6 3 4 5 6-TETRAFLUOROFLUORESCEIN DIACETAT& molecular structure lightbox
CAS RN: 185318-75-6

3 4 5 6-TETRAFLUOROFLUORESCEIN DIACETAT&

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Batchno.20250919 25mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS185318-75-6
  • Purity/Analytical Methods: >99.0%
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185318-75-6 / (6'-acetyloxy-4,5,6,7-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

Standard CAS: 185318-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185318-75-6
Multi CAS
No
Molecular Formula
C24H12F4O7
Molecular Weight
488.300000
Exact Mass
488.051915
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C(=C(C(=C5F)F)F)F)C(=O)O3
InChI
InChI=1S/C24H12F4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3
InChIKey
WSBXKQXTMWKYEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
107.15
TPSA
88.13

LogP / Solubility

WLOGP
4.66
MLOGP
4.14
XLogP3
4
Consensus LogP
4.27
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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