CAS RN: 1415562-83-2
PF-543 (Citrate)
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.20260427 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1415562-83-2
- Purity/Analytical Methods: >99.0%
1415562-83-2 / [(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
Basic Information
CAS
1415562-83-2
Multi CAS
No
Molecular Formula
C33H39NO11S
Molecular Weight
657.700000
Exact Mass
657.224382
SMILES
CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C27H31NO4S.C6H8O7/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t25-;/m1./s1
InChIKey
PWXXWUWKNPXSGW-VQIWEWKSSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
5
Molar refractivity
166.89
TPSA
198.97
LogP / Solubility
WLOGP
3.26
MLOGP
2.92
XLogP3
3.26
Consensus LogP
3.15
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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