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CAS 1251-84-9 Quercetagetin 3,5,6,7,3′,4′-hexamethyl ether molecular structure lightbox
CAS RN: 1251-84-9

Quercetagetin 3,5,6,7,3′,4′-hexamethyl ether

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  • Product code: starshine_CAS1251-84-9
  • Purity/Analytical Methods: >99.0%
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1251-84-9 / 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one

Standard CAS: 1251-84-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1251-84-9
Multi CAS
No
Molecular Formula
C21H22O8
Molecular Weight
402.400000
Exact Mass
402.131468
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC
InChI
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3
InChIKey
CHXSDKWBSFDZEU-UHFFFAOYSA-N

Physical Properties

Melting Point
142 - 143 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
107.23
TPSA
85.59

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.27
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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