CAS RN: 1660114-31-7
NIK SMI1
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250103 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1660114-31-7
- Purity/Analytical Methods: >99.0%
1660114-31-7 / 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide
Basic Information
CAS
1660114-31-7
Multi CAS
No
Molecular Formula
C20H19N3O4
Molecular Weight
365.400000
Exact Mass
365.137556
SMILES
CN1CC[C@](C1=O)(C#CC2=CC(=CC=C2)C3=NC(=CC(=C3)OC)C(=O)N)O
InChI
InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1
InChIKey
LQSHXYHWYGKAMX-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.82
TPSA
105.75
LogP / Solubility
WLOGP
0.8
MLOGP
0.72
XLogP3
0.9
Consensus LogP
0.81
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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