CAS RN: 132351-58-7
5-Acetoxy-7-hydroxyflavone
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS132351-58-7
- Purity/Analytical Methods: >99.0%
132351-58-7 / (7-hydroxy-4-oxo-2-phenylchromen-5-yl) acetate
Basic Information
CAS
132351-58-7
Multi CAS
No
Molecular Formula
C17H12O5
Molecular Weight
296.270000
Exact Mass
296.068473
SMILES
CC(=O)OC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)O
InChI
InChI=1S/C17H12O5/c1-10(18)21-15-7-12(19)8-16-17(15)13(20)9-14(22-16)11-5-3-2-4-6-11/h2-9,19H,1H3
InChIKey
ZCEVJMPLRAGWNX-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
5
H-bond donors
1
Molar refractivity
80.89
TPSA
76.74
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
1.7
Consensus LogP
2.51
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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