![CAS 440667-78-7 Ethyl 2-(acetylamino)-3-[3,5-diamino-4-(4-methoxyphenoxy)phenyl]propanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/440667-78-7.gif)
CAS RN: 440667-78-7
Ethyl 2-(acetylamino)-3-[3,5-diamino-4-(4-methoxyphenoxy)phenyl]propanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260630 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS440667-78-7
- Purity/Analytical Methods: >99.0%
440667-78-7 / ethyl 2-acetamido-3-[3,5-diamino-4-(4-methoxyphenoxy)phenyl]propanoate
Basic Information
CAS
440667-78-7
Multi CAS
Yes
Molecular Formula
C20H25N3O5
Molecular Weight
387.400000
Exact Mass
387.179421
InChI
InChI=1S/C20H25N3O5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11,21-22H2,1-3H3,(H,23,24)
InChIKey
HSPGVWWLMFCIKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
106.28
TPSA
125.9
LogP / Solubility
WLOGP
2.26
MLOGP
2.01
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.48
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
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