CAS RN: 216227-54-2
OC 144-093
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250302 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS216227-54-2
- Purity/Analytical Methods: >99.0%
216227-54-2 / 4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-4-[4-(propan-2-ylamino)phenyl]-1H-imidazol-5-yl]-N-propan-2-ylaniline
Basic Information
CAS
216227-54-2
Multi CAS
No
Molecular Formula
C32H38N4O
Molecular Weight
494.700000
Exact Mass
494.304562
SMILES
CCOC/C=C/C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC(C)C)C4=CC=C(C=C4)NC(C)C
InChI
InChI=1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+
InChIKey
RSJCLODJSVZNQA-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
23
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
3
Molar refractivity
157.94
TPSA
61.97
LogP / Solubility
WLOGP
8.1
MLOGP
7.16
XLogP3
7.3
Consensus LogP
7.52
Log S (ESOL)
-7.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.92
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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- Product Code: starshine_CAS21626-69-7
- Purity/Analytical method: >99.0%
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