CAS RN: 129145-52-4
4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129145-52-4
- Purity/Analytical Methods: >99.0%
129145-52-4 / 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
129145-52-4
Multi CAS
No
Molecular Formula
C21H20O6
Molecular Weight
368.400000
Exact Mass
368.125988
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)O)O)C
InChI
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3
InChIKey
STFVTZQCNYBLNE-UHFFFAOYSA-N
Physical Properties
Melting Point
159 - 162 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
102.6
TPSA
100.13
LogP / Solubility
WLOGP
4.09
MLOGP
3.62
XLogP3
4.6
Consensus LogP
4.1
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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