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CAS 944388-93-6 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-chloro- molecular structure lightbox
CAS RN: 944388-93-6

3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-chloro-

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  • Product code: starshine_CAS944388-93-6
  • Purity/Analytical Methods: >99.0%
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944388-93-6 / 6-chloro-1H-imidazo[4,5-c]pyridine-4-carbonitrile

Standard CAS: 944388-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
944388-93-6
Multi CAS
No
Molecular Formula
C7H3CLN4
Molecular Weight
178.580000
Exact Mass
178.004624
InChI
InChI=1S/C7H3ClN4/c8-6-1-4-7(11-3-10-4)5(2-9)12-6/h1,3H,(H,10,11)
InChIKey
ZDENKPYKHHGLOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.61
TPSA
65.36

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-2.76

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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