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CAS 121241-87-0 N-0861 (racemate) molecular structure lightbox
CAS RN: 121241-87-0

N-0861 (racemate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121241-87-0
  • Purity/Analytical Methods: >99.0%
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121241-87-0 / N-(2-bicyclo[2.2.1]heptanyl)-9-methylpurin-6-amine

N-0861 racemate | N-0861 (racemate) | CHEMBL337517

Standard CAS: 121241-87-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121241-87-0
Multi CAS
Yes
Molecular Formula
C13H17N5
Molecular Weight
243.310000
Exact Mass
243.148396
SMILES
CN1C=NC2=C(N=CN=C21)NC3CC4CCC3C4
InChI
InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)
InChIKey
MTQYIGCUBBMQCJ-UHFFFAOYSA-N
Synonyms
N-0861 racemate N-0861 (racemate) CHEMBL337517 N-(2-bicyclo[2.2.1]heptanyl)-9-methylpurin-6-amine N-(Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.16
TPSA
55.63

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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