CAS RN: 2059952-75-7
STAT3-IN-1
Product Availability
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8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250725 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS2059952-75-7
- Purity/Analytical Methods: >99.0%
2059952-75-7 / (E)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Basic Information
CAS
2059952-75-7
Multi CAS
No
Molecular Formula
C28H29NO6
Molecular Weight
475.500000
Exact Mass
475.199488
SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI
InChI=1S/C28H29NO6/c1-31-23-14-20(15-24(18-23)32-2)7-6-19-8-11-22(12-9-19)29-27(30)13-10-21-16-25(33-3)28(35-5)26(17-21)34-4/h6-18H,1-5H3,(H,29,30)/b7-6+,13-10+
InChIKey
KOZAEBHIXYBHKA-FCXQYMQBSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.68
TPSA
75.25
LogP / Solubility
WLOGP
5.55
MLOGP
4.92
XLogP3
5.3
Consensus LogP
5.26
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
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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