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CAS 816448-91-6 4-Quinolinecarbonitrile, 8-methyl- molecular structure lightbox
CAS RN: 816448-91-6

4-Quinolinecarbonitrile, 8-methyl-

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Batchno.20251204 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS816448-91-6
  • Purity/Analytical Methods: >99.0%
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816448-91-6 / 8-methylquinoline-4-carbonitrile

Standard CAS: 816448-91-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
816448-91-6
Multi CAS
No
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
InChI
InChI=1S/C11H8N2/c1-8-3-2-4-10-9(7-12)5-6-13-11(8)10/h2-6H,1H3
InChIKey
RWKPUGCUZJVFOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
2
Molar refractivity
51.2
TPSA
36.68

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.03

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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