CAS RN: 2102681-49-0
SHMT-IN-2
Product Availability
Choose a grade to view its available package options.
7 package records2 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251227 | 100mg | Out of stock | Inquiry | ||
| Batchno.20250614 | 10mg | Out of stock | Inquiry | ||
| Batchno.20260122 | 250mg | Out of stock | Inquiry | ||
| Batchno.20251022 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250208 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20251202 | 5mg | Out of stock | Inquiry | ||
| Batchno.20250711 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2102681-49-0
- Purity/Analytical Methods: >99.0%
2102681-49-0 / 6-amino-3-methyl-4-propan-2-yl-4-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
Basic Information
CAS
2102681-49-0
Multi CAS
No
Molecular Formula
C22H24F3N5O
Molecular Weight
431.500000
Exact Mass
431.193295
SMILES
CC1=C2C(=NN1)OC(=C(C2(C3=CC(=CC(=C3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N
InChI
InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)
InChIKey
NOKJZHRLDAOFCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.29
TPSA
90.96
LogP / Solubility
WLOGP
4.37
MLOGP
3.87
XLogP3
5.2
Consensus LogP
4.48
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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