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CAS 122457-31-2 2-Amino-8-methyl-3-(trideuteromethyl)imidazo[4,5-f]quinoxaline molecular structure lightbox
CAS RN: 122457-31-2

2-Amino-8-methyl-3-(trideuteromethyl)imidazo[4,5-f]quinoxaline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS122457-31-2
  • Purity/Analytical Methods: >99.0%
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122457-31-2 / 8-methyl-3-(trideuteriomethyl)imidazo[4,5-f]quinoxalin-2-amine

Standard CAS: 122457-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122457-31-2
Multi CAS
No
Molecular Formula
C11H11N5
Molecular Weight
216.260000
Exact Mass
216.120276
SMILES
[2H]C([2H])([2H])N1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N
InChI
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)/i2D3
InChIKey
DVCCCQNKIYNAKB-BMSJAHLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
13
Fraction Csp3
0.18
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.96
TPSA
69.62

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1
Consensus LogP
1.22
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

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