CAS RN: 2375652-85-8
INDEX NAME NOT YET ASSIGNED
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.20250331 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2375652-85-8
- Purity/Analytical Methods: >99.0%
2375652-85-8 / 4-[3,8-bis[2-(4-aminophenyl)ethynyl]-6-(4-formylphenyl)pyren-1-yl]benzaldehyde
Basic Information
CAS
2375652-85-8
Multi CAS
No
Molecular Formula
C46H28N2O2
Molecular Weight
640.700000
Exact Mass
640.215078
SMILES
C1=CC(=CC=C1C=O)C2=C3C=CC4=C5C3=C(C=CC5=C(C=C4C#CC6=CC=C(C=C6)N)C7=CC=C(C=C7)C=O)C(=C2)C#CC8=CC=C(C=C8)N
InChI
InChI=1S/C46H28N2O2/c47-37-17-7-29(8-18-37)1-15-35-25-43(33-11-3-31(27-49)4-12-33)41-24-22-40-36(16-2-30-9-19-38(48)20-10-30)26-44(34-13-5-32(28-50)6-14-34)42-23-21-39(35)45(41)46(40)42/h3-14,17-28H,47-48H2
InChIKey
OXDAYNBBJNBQKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
205.46
TPSA
86.18
LogP / Solubility
WLOGP
9.51
MLOGP
8.42
XLogP3
9.9
Consensus LogP
9.28
Log S (ESOL)
-10.13
Class (ESOL)
Insoluble
Log S (Ali)
-11.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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