CAS RN: 1350928-05-0
Zolmitriptan Related Compound F
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.20250521 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1350928-05-0
- Purity/Analytical Methods: >99.0%
1350928-05-0 / (4S)-4-[10-[4-(dimethylamino)-1-[9-[2-(dimethylamino)ethyl]-10-[(4S)-2-oxo-1,3-oxazolidin-4-yl]-2-azatricyclo[4.3.1.03,8]deca-1(9),3(8),4,6-tetraen-10-yl]butyl]-9-[2-(dimethylamino)ethyl]-2-azatricyclo[4.3.1.03,8]deca-1(9),3(8),4,6-tetraen-10-yl]-1,3-oxazolidin-2-one
Basic Information
CAS
1350928-05-0
Multi CAS
No
Molecular Formula
C38H49N7O4
Molecular Weight
667.800000
Exact Mass
667.384603
SMILES
CN(C)CCCC(C1(C2=CC3=C(C=C2)NC1=C3CCN(C)C)[C@H]4COC(=O)N4)C5(C6=CC7=C(C=C6)NC5=C7CCN(C)C)[C@H]8COC(=O)N8
InChI
InChI=1S/C38H49N7O4/c1-43(2)15-7-8-30(37(31-20-48-35(46)41-31)22-9-11-28-26(18-22)24(33(37)39-28)13-16-44(3)4)38(32-21-49-36(47)42-32)23-10-12-29-27(19-23)25(34(38)40-29)14-17-45(5)6/h9-12,18-19,30-32,39-40H,7-8,13-17,20-21H2,1-6H3,(H,41,46)(H,42,47)/t30?,31-,32-,37?,38?/m1/s1
InChIKey
QUUMVUWBYWKANZ-XETGEIALSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
4
Molar refractivity
190.49
TPSA
117.96
LogP / Solubility
WLOGP
3.93
MLOGP
3.52
XLogP3
4.3
Consensus LogP
3.92
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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