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CAS 156547-56-7 FSCPX molecular structure lightbox
CAS RN: 156547-56-7

FSCPX

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS156547-56-7
  • Purity/Analytical Methods: >99.0%
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156547-56-7 / 3-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propyl 4-fluorosulfonylbenzoate

Standard CAS: 156547-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156547-56-7
Multi CAS
No
Molecular Formula
C23H27FN4O6S
Molecular Weight
506.500000
Exact Mass
506.163534
SMILES
CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCCOC(=O)C4=CC=C(C=C4)S(=O)(=O)F
InChI
InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
InChIKey
XJLGXHIRSHTRPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
125.75
TPSA
133.12

LogP / Solubility

WLOGP
2.86
MLOGP
2.55
XLogP3
5.1
Consensus LogP
3.5
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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