CAS RN: 444577-70-2
N,3-Diphenyl-2-(2-methyl-1-oxopropyl)4-oxo-N-benzenebutanamide (Mixture of Diastereomers)
- Product code: SSC-152463
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
444577-70-2 / 4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
Basic Information
CAS
444577-70-2
Multi CAS
No
Molecular Formula
C26H25NO3
Molecular Weight
399.500000
Exact Mass
399.183444
InChI
InChI=1S/C26H25NO3/c1-18(2)24(28)23(26(30)27-21-16-10-5-11-17-21)22(19-12-6-3-7-13-19)25(29)20-14-8-4-9-15-20/h3-18,22-23H,1-2H3,(H,27,30)
InChIKey
NEZKETACRYVPDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
118.36
TPSA
63.24
LogP / Solubility
WLOGP
5.13
MLOGP
4.54
XLogP3
5.6
Consensus LogP
5.09
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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