CAS RN: 47439-36-1
Nitroxazepine
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.20251031 | 10mg / 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS47439-36-1
- Purity/Analytical Methods: >99.0%
47439-36-1 / 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
Basic Information
CAS
47439-36-1
Multi CAS
No
Molecular Formula
C18H19N3O4
Molecular Weight
341.400000
Exact Mass
341.137556
InChI
InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey
CGYWLLGTCBIGSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
94.46
TPSA
75.92
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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
2.5
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