CAS RN: 40492-96-4
H-LYS-PNA 2HBR
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS40492-96-4
- Purity/Analytical Methods: >99.0%
40492-96-4 / (2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide;dihydrobromide
Basic Information
CAS
40492-96-4
Multi CAS
Yes
Molecular Formula
C12H20BR2N4O3
Molecular Weight
428.120000
Exact Mass
427.988170
InChI
InChI=1S/C12H18N4O3.2BrH/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;;/h4-7,11H,1-3,8,13-14H2,(H,15,17);2*1H/t11-;;/m0../s1
InChIKey
OGBCOCPRBXZLNA-IDMXKUIJSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
93.25
TPSA
124.28
LogP / Solubility
WLOGP
2.15
MLOGP
1.92
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
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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