CAS RN: 139264-35-0
N-DESMETHYL ZOLMITRIPTAN HCL
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.20250217 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS139264-35-0
- Purity/Analytical Methods: >99.0%
139264-35-0 / (4S)-4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Basic Information
CAS
139264-35-0
Multi CAS
No
Molecular Formula
C15H19N3O2
Molecular Weight
273.330000
Exact Mass
273.147727
SMILES
CNCCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
InChI
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKey
QGGCHSMZXKNGCK-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
77.91
TPSA
66.15
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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