CAS RN: 126716-34-5
Gancaonin G
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS126716-34-5
- Purity/Analytical Methods: >99.0%
126716-34-5 / 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
126716-34-5
Multi CAS
No
Molecular Formula
C21H20O5
Molecular Weight
352.400000
Exact Mass
352.131074
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC)C
InChI
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(25-3)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
InChIKey
WLPHLDLTTPUDSI-UHFFFAOYSA-N
Physical Properties
Melting Point
95 - 98 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
100.94
TPSA
79.9
LogP / Solubility
WLOGP
4.39
MLOGP
3.88
XLogP3
4.9
Consensus LogP
4.39
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75
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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