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CAS 14142-64-4 Cletoquine Oxalate molecular structure lightbox
CAS RN: 14142-64-4

Cletoquine Oxalate

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  • Product code: starshine_CAS14142-64-4
  • Purity/Analytical Methods: >99.0%
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14142-64-4 / 2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol;oxalic acid

Standard CAS: 14142-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14142-64-4
Multi CAS
No
Molecular Formula
C18H24ClN3O5
Molecular Weight
397.900000
Exact Mass
397.140449
SMILES
CC(CCCNCCO)NC1=C2C=CC(=CC2=NC=C1)Cl.C(=O)(C(=O)O)O
InChI
InChI=1S/C16H22ClN3O.C2H2O4/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16;3-1(4)2(5)6/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKey
DTVGVTDECKJJJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
5
Molar refractivity
104.3
TPSA
131.78

LogP / Solubility

WLOGP
2.21
MLOGP
1.97
XLogP3
2.21
Consensus LogP
2.13
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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