CAS RN: 69097-99-0
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone, 3′,5,7-Trihydroxy-4-methoxyflavanone
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS69097-99-0
- Purity/Analytical Methods: >99.0%
69097-99-0 / 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
69097-99-0
Multi CAS
Yes
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
InChI
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
InChIKey
AIONOLUJZLIMTK-UHFFFAOYSA-N
Physical Properties
Physical Description
Light yellow to light tan powder; Faint fatty vanillic aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
76.75
TPSA
96.22
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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