CAS RN: 35340-49-9
DIHYDROFLUORESCEIN DIACETATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS35340-49-9
- Purity/Analytical Methods: >99.0%
35340-49-9 / 2-(3,6-diacetyloxy-9H-xanthen-9-yl)benzoic acid
Basic Information
CAS
35340-49-9
Multi CAS
Yes
Molecular Formula
C24H18O7
Molecular Weight
418.400000
Exact Mass
418.105253
InChI
InChI=1S/C24H18O7/c1-13(25)29-15-7-9-19-21(11-15)31-22-12-16(30-14(2)26)8-10-20(22)23(19)17-5-3-4-6-18(17)24(27)28/h3-12,23H,1-2H3,(H,27,28)
InChIKey
YKSJJXGQHSESKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
109.92
TPSA
99.13
LogP / Solubility
WLOGP
4.52
MLOGP
4
XLogP3
3.9
Consensus LogP
4.14
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
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)
-2.06
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
3
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