CAS RN: 2803476-98-2
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.20260519 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2803476-98-2
- Purity/Analytical Methods: >99.0%
2803476-98-2 / 2-[4-[3-[3,5-bis[4-(cyanomethyl)phenyl]phenyl]-5-[4-(cyanomethyl)phenyl]phenyl]phenyl]acetonitrile
Basic Information
CAS
2803476-98-2
Multi CAS
No
Molecular Formula
C44H30N4
Molecular Weight
614.700000
Exact Mass
614.247047
InChI
InChI=1S/C44H30N4/c45-21-17-31-1-9-35(10-2-31)39-25-40(36-11-3-32(4-12-36)18-22-46)28-43(27-39)44-29-41(37-13-5-33(6-14-37)19-23-47)26-42(30-44)38-15-7-34(8-16-38)20-24-48/h1-16,25-30H,17-20H2
InChIKey
IGXSFOXHNZFIRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
36
Fraction Csp3
0.09
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
190.89
TPSA
95.16
LogP / Solubility
WLOGP
10.29
MLOGP
9.1
XLogP3
8.7
Consensus LogP
9.36
Log S (ESOL)
-10.09
Class (ESOL)
Insoluble
Log S (Ali)
-12.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.27
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)
0.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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