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CAS 214470-66-3 3-Quinolinecarbonitrile, 7-(3-chloropropoxy)-4-hydroxy-6-Methoxy- molecular structure lightbox
CAS RN: 214470-66-3

3-Quinolinecarbonitrile, 7-(3-chloropropoxy)-4-hydroxy-6-Methoxy-

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  • Product code: starshine_CAS214470-66-3
  • Purity/Analytical Methods: >99.0%
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214470-66-3 / 7-(3-chloropropoxy)-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile

Standard CAS: 214470-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214470-66-3
Multi CAS
No
Molecular Formula
C14H13ClN2O3
Molecular Weight
292.720000
Exact Mass
292.061470
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CN2)C#N)OCCCCl
InChI
InChI=1S/C14H13ClN2O3/c1-19-12-5-10-11(6-13(12)20-4-2-3-15)17-8-9(7-16)14(10)18/h5-6,8H,2-4H2,1H3,(H,17,18)
InChIKey
TUVSLUWYBFYQLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.67
TPSA
75.11

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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