CAS RN: 1142927-39-6
1,8-naphthyridine-3-carbonitrile
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1142927-39-6
- Purity/Analytical Methods: >99.0%
1142927-39-6 / 1,8-naphthyridine-3-carbonitrile
1,8-naphthyridine-3-carbonitrile | C9H5N3 | naphthyridine-3-carbonitrile
Basic Information
CAS
1142927-39-6
Multi CAS
No
Molecular Formula
C9H5N3
Molecular Weight
155.160000
Exact Mass
155.048347
SMILES
C1=CC2=CC(=CN=C2N=C1)C#N
InChI
InChI=1S/C9H5N3/c10-5-7-4-8-2-1-3-11-9(8)12-6-7/h1-4,6H
InChIKey
LKSJXDPHTNUEIJ-UHFFFAOYSA-N
Synonyms
1,8-naphthyridine-3-carbonitrile
C9H5N3
naphthyridine-3-carbonitrile
SCHEMBL1119327
[1,8]naphthyridine-3-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
Molar refractivity
44.25
TPSA
49.57
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.2
Consensus LogP
1.34
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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