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CAS 96865-92-8 XANTHINE AMINE CONGENER molecular structure lightbox
CAS RN: 96865-92-8

XANTHINE AMINE CONGENER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS96865-92-8
  • Purity/Analytical Methods: >99.0%
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96865-92-8 / N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

Standard CAS: 96865-92-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96865-92-8
Multi CAS
Yes
Molecular Formula
C21H28N6O4
Molecular Weight
428.500000
Exact Mass
428.217203
InChI
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKey
FIQGIOAELHTLHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
118.19
TPSA
137.03

LogP / Solubility

WLOGP
0.83
MLOGP
0.76
XLogP3
2.7
Consensus LogP
1.43
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

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

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