CAS RN: 1567360-56-8
7-Methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonitrile
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1567360-56-8
- Purity/Analytical Methods: >99.0%
1567360-56-8 / 7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonitrile
Basic Information
CAS
1567360-56-8
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
COC1=CC2=C(C=C1)C(CC(=O)N2)C#N
InChI
InChI=1S/C11H10N2O2/c1-15-8-2-3-9-7(6-12)4-11(14)13-10(9)5-8/h2-3,5,7H,4H2,1H3,(H,13,14)
InChIKey
KCZDGDWURFYGIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.59
TPSA
62.12
LogP / Solubility
WLOGP
1.64
MLOGP
1.45
XLogP3
0.5
Consensus LogP
1.2
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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