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CAS 5581-52-2 GUANERAN molecular structure lightbox
CAS RN: 5581-52-2

GUANERAN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260315 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS5581-52-2
  • Purity/Analytical Methods: >99.0%
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5581-52-2 / 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine

Standard CAS: 5581-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5581-52-2
Multi CAS
No
Molecular Formula
C9H8N8O2S
Molecular Weight
292.280000
Exact Mass
292.049093
InChI
InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
InChIKey
YFTWHEBLORWGNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
2
Molar refractivity
70.08
TPSA
141.44

LogP / Solubility

WLOGP
0.73
MLOGP
0.65
XLogP3
-0.2
Consensus LogP
0.39
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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