CAS RN: 1000415-56-4
8-Hydroxy-3,5,6,7,3′,4′-hexamethoxyflavone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1000415-56-4
- Purity/Analytical Methods: >99.0%
1000415-56-4 / 2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
1000415-56-4 | 8-Hydroxy-3,3',4',5,6,7-hexamethoxyflavone | RefChem:914567
Basic Information
CAS
1000415-56-4
Multi CAS
Yes
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)O)OC)OC
InChI
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(30-16)15(23)20(28-5)21(29-6)18(13)26-3/h7-9,23H,1-6H3
InChIKey
UGLYUURCCQYFOV-UHFFFAOYSA-N
Synonyms
1000415-56-4
8-Hydroxy-3,3',4',5,6,7-hexamethoxyflavone
RefChem:914567
8-Hydroxy-3,5,6,7,3',4'-hexamethoxyflavone
8-Hydroxy-3,5,6,7,34hexamethoxyflavone
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
108.9
TPSA
105.82
LogP / Solubility
WLOGP
3.22
MLOGP
2.86
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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
Yes
Log Kp (skin permeation)
-2.99
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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