CAS RN: 111797-22-9
MD2-IN-1
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.20260313 | 1mg / 5mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS111797-22-9
- Purity/Analytical Methods: >99.0%
111797-22-9 / (E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SCHEMBL25296474 | LEA79722 | AKOS034381108
Basic Information
CAS
111797-22-9
Multi CAS
Yes
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)OC
InChI
InChI=1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+
InChIKey
ZKYRYELHPFTZTI-SOFGYWHQSA-N
Synonyms
SCHEMBL25296474
LEA79722
AKOS034381108
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
99.01
TPSA
63.22
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
3.5
Consensus LogP
3.45
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.33
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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