CAS RN: 58816-69-6
SB 297006
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.20260625 | 5mg / 10mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTB6053
- Purity/Analytical Methods: >98.0%(HPLC)
58816-69-6 / ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
Basic Information
CAS
58816-69-6
Multi CAS
Yes
Molecular Formula
C18H18N2O5
Molecular Weight
342.300000
Exact Mass
342.121572
InChI
InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKey
BEZXGSZPWXRHIN-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.13
TPSA
98.54
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
XLogP3
3.3
Consensus LogP
2.67
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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