CAS RN: 569-80-2
3,6,7-Trimethyl-6-hydroxykaempferol
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS569-80-2
- Purity/Analytical Methods: >99.0%
569-80-2 / 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
Basic Information
CAS
569-80-2
Multi CAS
No
Molecular Formula
C18H16O7
Molecular Weight
344.300000
Exact Mass
344.089603
InChI
InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
InChIKey
YSXFFLGRZJWNFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
90.91
TPSA
98.36
LogP / Solubility
WLOGP
2.9
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-2.76
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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