CAS RN: 2454246-18-3
YQ128
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.20250809 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2454246-18-3
- Purity/Analytical Methods: >99.0%
2454246-18-3 / N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
Basic Information
CAS
2454246-18-3
Multi CAS
No
Molecular Formula
C27H29ClN2O4S2
Molecular Weight
545.100000
Exact Mass
544.125728
SMILES
CCCOC1=C(C=C(C=C1)Cl)CN(CCC2=CC=C(C=C2)S(=O)(=O)NCC#C)C(=O)CC3=CSC=C3
InChI
InChI=1S/C27H29ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1,5-10,12,16,18,20,29H,4,11,13-15,17,19H2,2H3
InChIKey
SFPYRFRNYALLHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
1
Molar refractivity
144.85
TPSA
75.71
LogP / Solubility
WLOGP
4.92
MLOGP
4.37
XLogP3
5
Consensus LogP
4.76
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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