CAS RN: 569-92-6
3,5,4”-TRIHYDROXY-7-METHOXYFLAVONE
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS569-92-6
- Purity/Analytical Methods: >99.0%
569-92-6 / 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Basic Information
CAS
569-92-6
Multi CAS
Yes
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
InChI
InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
InChIKey
MQSZRBPYXNEFHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.47
TPSA
100.13
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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