CAS RN: 251451-30-6
Zolmitriptan N-Oxide
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.20251101 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS251451-30-6
- Purity/Analytical Methods: >99.0%
251451-30-6 / N,N-dimethyl-2-[5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1H-indol-3-yl]ethanamine oxide
Basic Information
CAS
251451-30-6
Multi CAS
No
Molecular Formula
C16H21N3O3
Molecular Weight
303.360000
Exact Mass
303.158292
SMILES
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3)[O-]
InChI
InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
GZYCQRZFJIZOKU-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.32
TPSA
77.18
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
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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- Product Code: SSC-120792
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