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CAS 124387-19-5 5(6)-CFDA molecular structure lightbox
CAS RN: 124387-19-5

5(6)-CFDA

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250620 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Hebei, Guangdong Inquiry
  • Product code: starshine_CAS124387-19-5
  • Purity/Analytical Methods: >99.0%
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124387-19-5 / 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylic acid;3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

Standard CAS: 124387-19-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124387-19-5
Multi CAS
No
Molecular Formula
C50H32O18
Molecular Weight
920.800000
Exact Mass
920.158864
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3.CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC=C5C(=O)O)C(=O)O3
InChI
InChI=1S/2C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25;1-12(26)31-14-6-8-18-20(10-14)33-21-11-15(32-13(2)27)7-9-19(21)25(18)22-16(23(28)29)4-3-5-17(22)24(30)34-25/h2*3-11H,1-2H3,(H,28,29)
InChIKey
SWRGCNMDGRMQGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
2
Molar refractivity
228.55
TPSA
250.86

LogP / Solubility

WLOGP
7.61
MLOGP
6.78
XLogP3
7.61
Consensus LogP
7.33
Log S (ESOL)
-10.34
Class (ESOL)
Insoluble
Log S (Ali)
-12.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94

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
9.5

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