CAS RN: 1226895-15-3
FLLL32
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250423 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1226895-15-3
- Purity/Analytical Methods: >99.0%
1226895-15-3 / (E)-3-(3,4-dimethoxyphenyl)-1-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl]prop-2-en-1-one
Basic Information
CAS
1226895-15-3
Multi CAS
No
Molecular Formula
C28H32O6
Molecular Weight
464.500000
Exact Mass
464.219889
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2(CCCCC2)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C28H32O6/c1-31-22-12-8-20(18-24(22)33-3)10-14-26(29)28(16-6-5-7-17-28)27(30)15-11-21-9-13-23(32-2)25(19-21)34-4/h8-15,18-19H,5-7,16-17H2,1-4H3/b14-10+,15-11+
InChIKey
NQDROBVIYYEMDQ-WFYKWJGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
132.69
TPSA
71.06
LogP / Solubility
WLOGP
5.54
MLOGP
4.9
XLogP3
5.8
Consensus LogP
5.41
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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