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CAS 160375-37-1 3-Quinolinecarboxylic acid, 2-cyclopropyl-4-(4-fluorophenyl)- molecular structure lightbox
CAS RN: 160375-37-1

3-Quinolinecarboxylic acid, 2-cyclopropyl-4-(4-fluorophenyl)-

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  • Product code: starshine_CAS160375-37-1
  • Purity/Analytical Methods: >99.0%
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160375-37-1 / 2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carboxylic acid

Standard CAS: 160375-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160375-37-1
Multi CAS
No
Molecular Formula
C19H14FNO2
Molecular Weight
307.300000
Exact Mass
307.100857
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C(=O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H14FNO2/c20-13-9-7-11(8-10-13)16-14-3-1-2-4-15(14)21-18(12-5-6-12)17(16)19(22)23/h1-4,7-10,12H,5-6H2,(H,22,23)
InChIKey
BVCNMNAUQZYOFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.07
TPSA
50.19

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
4
Consensus LogP
4.23
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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