CAS RN: 2125450-22-6
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250225 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shandong, Shanghai, Hebei | 8-10 business days | Inquiry |
- Product code: starshine_CAS2125450-22-6
- Purity/Analytical Methods: >99.0%
2125450-22-6 / 5-[3,5-bis(5-formylthiophen-2-yl)phenyl]thiophene-2-carbaldehyde
Basic Information
CAS
2125450-22-6
Multi CAS
No
Molecular Formula
C21H12O3S3
Molecular Weight
408.500000
Exact Mass
407.994858
SMILES
C1=C(SC(=C1)C2=CC(=CC(=C2)C3=CC=C(S3)C=O)C4=CC=C(S4)C=O)C=O
InChI
InChI=1S/C21H12O3S3/c22-10-16-1-4-19(25-16)13-7-14(20-5-2-17(11-23)26-20)9-15(8-13)21-6-3-18(12-24)27-21/h1-12H
InChIKey
ABYJNZGPIRGUEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
112.54
TPSA
51.21
LogP / Solubility
WLOGP
6.31
MLOGP
5.58
XLogP3
5.3
Consensus LogP
5.73
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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