CAS RN: 1257555-79-5
CB2R-IN-1
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.20260121 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1257555-79-5
- Purity/Analytical Methods: >99.0%
1257555-79-5 / 1,1,1-trifluoro-N-[[4-propyl-1-(1-pyridin-2-ylsulfonylindol-2-yl)sulfonylpiperidin-4-yl]methyl]methanesulfonamide
Basic Information
CAS
1257555-79-5
Multi CAS
No
Molecular Formula
C23H27F3N4O6S3
Molecular Weight
608.700000
Exact Mass
608.104483
SMILES
CCCC1(CCN(CC1)S(=O)(=O)C2=CC3=CC=CC=C3N2S(=O)(=O)C4=CC=CC=N4)CNS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
InChIKey
NHSFQIHOYMIPMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
137.07
TPSA
135.51
LogP / Solubility
WLOGP
3.28
MLOGP
2.94
XLogP3
4.3
Consensus LogP
3.51
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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