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CAS 1093239-74-7 IMidazo[1,2-a]pyridine, 7-Methyl-8-nitro- molecular structure lightbox
CAS RN: 1093239-74-7

IMidazo[1,2-a]pyridine, 7-Methyl-8-nitro-

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  • Product code: starshine_CAS1093239-74-7
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1093239-74-7 / 7-methyl-8-nitroimidazo[1,2-a]pyridine

7-methyl-8-nitroimidazo[1,2-a]pyridine | Imidazo[1,2-a]pyridine, 7-methyl-8-nitro- | MFCD21336516

Standard CAS: 1093239-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093239-74-7
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
CC1=C(C2=NC=CN2C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O2/c1-6-2-4-10-5-3-9-8(10)7(6)11(12)13/h2-5H,1H3
InChIKey
QHUYCKIFEZBJQG-UHFFFAOYSA-N
Synonyms
7-methyl-8-nitroimidazo[1,2-a]pyridine Imidazo[1,2-a]pyridine, 7-methyl-8-nitro- MFCD21336516 SCHEMBL19994740 AKOS027256095

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.58
TPSA
60.44

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
2
Consensus LogP
1.64
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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