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CAS 1098-92-6 4′,5,7-Trimethoxyflavonol molecular structure lightbox
CAS RN: 1098-92-6

4′,5,7-Trimethoxyflavonol

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  • Product code: starshine_CAS1098-92-6
  • Purity/Analytical Methods: >99.0%
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1098-92-6 / 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one | RefChem:1067960 | 5,7,4'-Tri-O-Methylkaempferol

Standard CAS: 1098-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1098-92-6
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(O2)C=C(C=C3OC)OC)O
InChI
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,20H,1-3H3
InChIKey
SGPXJCVFCJANKN-UHFFFAOYSA-N
Synonyms
3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one RefChem:1067960 5,7,4'-Tri-O-Methylkaempferol Kaempferol 5,7,4'-trimethyl ether 4',5,7-Trimethoxyflavonol

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
2.3
Consensus LogP
2.77
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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