![CAS 139264-69-0 Zolmitriptan Related Compound B (20 mg) ((S)-2-Amino-3-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}propan-1-ol) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/139264-69-0.gif)
CAS RN: 139264-69-0
Zolmitriptan Related Compound B (20 mg) ((S)-2-Amino-3-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}propan-1-ol)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 20mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS139264-69-0
- Purity/Analytical Methods: >99.0%
139264-69-0 / (2S)-2-amino-3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]propan-1-ol
Basic Information
CAS
139264-69-0
Multi CAS
No
Molecular Formula
C15H23N3O
Molecular Weight
261.360000
Exact Mass
261.184112
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@@H](CO)N
InChI
InChI=1S/C15H23N3O/c1-18(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13(16)10-19/h3-4,8-9,13,17,19H,5-7,10,16H2,1-2H3/t13-/m0/s1
InChIKey
XYSYRJCYRKMOFP-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
79.32
TPSA
65.28
LogP / Solubility
WLOGP
1.13
MLOGP
1.01
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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