CAS RN: 52117-69-8
(2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzo pyran-4-one
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS52117-69-8
- Purity/Analytical Methods: >99.0%
52117-69-8 / [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
Basic Information
CAS
52117-69-8
Multi CAS
Yes
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
InChI
InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1
InChIKey
BJYHZSNSMVEQEH-SJORKVTESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.47
TPSA
93.06
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
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
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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- Product Code: starshine_CAS52118-10-2
- Purity/Analytical method: >99.0%
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