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CAS 121679-13-8 Naratriptan molecular structure lightbox
CAS RN: 121679-13-8

Naratriptan

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Batchno.20260627 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS121679-13-8
  • Purity/Analytical Methods: >99.0%
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121679-13-8 / N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

Standard CAS: 121679-13-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
121679-13-8
Multi CAS
No
Molecular Formula
C17H25N3O2S
Molecular Weight
335.500000
Exact Mass
335.166748
SMILES
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C
InChI
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
InChIKey
AMKVXSZCKVJAGH-UHFFFAOYSA-N

Physical Properties

Melting Point
246 °C (hydrochloride salt)
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.32
TPSA
65.2

LogP / Solubility

WLOGP
2.07
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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