CAS RN: 552-54-5
3,7-DIMETHOXY-3′,4′,5-TRIHYDROXYFLAVONE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS552-54-5
- Purity/Analytical Methods: >99.0%
552-54-5 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
Basic Information
CAS
552-54-5
Multi CAS
Yes
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
InChI
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
InChIKey
LUJAXSNNYBCFEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
86.02
TPSA
109.36
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 553-08-2 HEXADECYL[2-([P-METHOXYBENZYL]-2-PYRIMIDINYLAMINO)ETHYL]DIMETHYL-AMMONIUM BROMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/553-08-2.gif)