CAS RN: 15486-34-7
KAEMPFEROL-3,7,4′-TRIMETHYL ETHER
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS15486-34-7
- Purity/Analytical Methods: >99.0%
15486-34-7 / 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
15486-34-7
Multi CAS
No
Molecular Formula
C18H16O6
Molecular Weight
328.300000
Exact Mass
328.094688
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
InChI
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
InChIKey
WSQWAMGRHJQANC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
89.24
TPSA
78.13
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.5
Consensus LogP
3.17
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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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