CAS RN: 571-74-4
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS571-74-4
- Purity/Analytical Methods: >99.0%
571-74-4 / 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
Basic Information
CAS
571-74-4
Multi CAS
No
Molecular Formula
C16H12O7
Molecular Weight
316.260000
Exact Mass
316.058303
InChI
InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
InChIKey
AZFYHRHUTXBGJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
81.13
TPSA
120.36
LogP / Solubility
WLOGP
2.29
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-3.02
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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![CAS 572-31-6 (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/572-31-6.gif)
