CAS RN: 185376-97-0
RS 102221 HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250108 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS185376-97-0
- Purity/Analytical Methods: >99.0%
185376-97-0 / N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
Basic Information
CAS
185376-97-0
Multi CAS
No
Molecular Formula
C27H31F3N4O7S
Molecular Weight
612.600000
Exact Mass
612.186555
SMILES
COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC
InChI
InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
InChIKey
HZZZZODVDSHQRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
145.06
TPSA
143.14
LogP / Solubility
WLOGP
3.55
MLOGP
3.17
XLogP3
2.7
Consensus LogP
3.14
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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