CAS RN: 7276-28-0
FLUORESCEIN DIPROPIONATE
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- Product code: starshine_CAS7276-28-0
- Purity/Analytical Methods: >99.0%
7276-28-0 / (3-oxo-6'-propanoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) propanoate
Basic Information
CAS
7276-28-0
Multi CAS
No
Molecular Formula
C26H20O7
Molecular Weight
444.400000
Exact Mass
444.120903
InChI
InChI=1S/C26H20O7/c1-3-23(27)30-15-9-11-19-21(13-15)32-22-14-16(31-24(28)4-2)10-12-20(22)26(19)18-8-6-5-7-17(18)25(29)33-26/h5-14H,3-4H2,1-2H3
InChIKey
NXIABCNYUKDBQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
116.55
TPSA
88.13
LogP / Solubility
WLOGP
4.89
MLOGP
4.33
XLogP3
4.6
Consensus LogP
4.61
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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