CAS RN: 2226521-64-6
FM479
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2226521-64-6
- Purity/Analytical Methods: >99.0%
2226521-64-6 / (E)-2-cyano-3-[5-(3-cyclohexyl-10-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
Basic Information
CAS
2226521-64-6
Multi CAS
No
Molecular Formula
C25H26N6O2
Molecular Weight
442.500000
Exact Mass
442.211724
SMILES
CN1C=CC2=C3C(=CN=C21)N=C(N3C4CCCCC4)C5=CC=C(O5)/C=C(\C#N)/C(=O)N(C)C
InChI
InChI=1S/C25H26N6O2/c1-29(2)25(32)16(14-26)13-18-9-10-21(33-18)24-28-20-15-27-23-19(11-12-30(23)3)22(20)31(24)17-7-5-4-6-8-17/h9-13,15,17H,4-8H2,1-3H3/b16-13+
InChIKey
RPIGHLXKDWUGDT-DTQAZKPQSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
126.11
TPSA
92.88
LogP / Solubility
WLOGP
4.68
MLOGP
4.15
XLogP3
3.1
Consensus LogP
3.98
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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