CAS RN: 4382-17-6
3,3′-di-O-methylquercetin
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS4382-17-6
- Purity/Analytical Methods: >99.0%
4382-17-6 / 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one
Basic Information
CAS
4382-17-6
Multi CAS
No
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
InChI
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
InChIKey
FMEHGPQTMOPUGM-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
Leadlikeness
Yes
Synthetic Accessibility
2.5
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