CAS RN: 2803457-11-4
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2803457-11-4
- Purity/Analytical Methods: >99.0%
2803457-11-4 / 2-[4-[3-[4-(cyanomethyl)phenyl]-5-[3,6,8-tris[3,5-bis[4-(cyanomethyl)phenyl]phenyl]pyren-1-yl]phenyl]phenyl]acetonitrile
Basic Information
CAS
2803457-11-4
Multi CAS
No
Molecular Formula
C104H66N8
Molecular Weight
1427.700000
Exact Mass
1427.544399
InChI
InChI=1S/C104H66N8/c105-45-37-67-1-17-75(18-2-67)83-53-84(76-19-3-68(4-20-76)38-46-106)58-91(57-83)99-65-100(92-59-85(77-21-5-69(6-22-77)39-47-107)54-86(60-92)78-23-7-70(8-24-78)40-48-108)96-35-36-98-102(94-63-89(81-29-13-73(14-30-81)43-51-111)56-90(64-94)82-31-15-74(16-32-82)44-52-112)66-101(97-34-33-95(99)103(96)104(97)98)93-61-87(79-25-9-71(10-26-79)41-49-109)55-88(62-93)80-27-11-72(12-28-80)42-50-110/h1-36,53-66H,37-44H2
InChIKey
CJKKNVRMGALPTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
112
Aromatic heavy atom count
88
Fraction Csp3
0.08
Rotatable bonds
20
H-bond acceptors
8
Molar refractivity
449.91
TPSA
190.32
LogP / Solubility
WLOGP
25.12
MLOGP
22.25
XLogP3
21.8
Consensus LogP
23.06
Log S (ESOL)
-23.78
Class (ESOL)
Insoluble
Log S (Ali)
-29.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-32.19
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)
6.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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