CAS RN: 21392-57-4

5,7-DIMETHOXYFLAVONE

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  • Product code: starshine_CAS21392-57-4
  • Purity/Analytical Methods: >99.0%
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21392-57-4 / 5,7-dimethoxy-2-phenylchromen-4-one

Standard CAS: 21392-57-4 Multi CAS: No

Basic Information

CAS
21392-57-4
Multi CAS
No
Molecular Formula
C17H14O4
Molecular Weight
282.290000
Exact Mass
282.089209
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKey
JRFZSUMZAUHNSL-UHFFFAOYSA-N

Physical Properties

Melting Point
154 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.02
TPSA
48.67

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
2.2
Consensus LogP
2.92
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

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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