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CAS 22181-94-8 ethyl N-[1-oxo-5-(1H-purin-6-ylthio)pentyl]glycinate molecular structure lightbox
CAS RN: 22181-94-8

ethyl N-[1-oxo-5-(1H-purin-6-ylthio)pentyl]glycinate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22181-94-8
  • Purity/Analytical Methods: >99.0%
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22181-94-8 / ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate

Standard CAS: 22181-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22181-94-8
Multi CAS
No
Molecular Formula
C14H19N5O3S
Molecular Weight
337.400000
Exact Mass
337.120861
SMILES
CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
InChIKey
GOZRRIWDZQPGMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
85.9
TPSA
109.86

LogP / Solubility

WLOGP
1.29
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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