CAS RN: 21187-73-5
3′,4′,5′,6,7,8-HEXAMETHOXY-5-HYDROXYFLAVONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260501 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS21187-73-5
- Purity/Analytical Methods: >99.0%
21187-73-5 / 5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Basic Information
CAS
21187-73-5
Multi CAS
No
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
InChI
InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3
InChIKey
MQBFFYQCZCKSBX-UHFFFAOYSA-N
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
3.2
Consensus LogP
3.09
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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