![CAS 65513-72-6 1-GLYCERYL N-[7-CHLORO-4-QUINOLYL]ANTHRANILATE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/65513-72-6.gif)
CAS RN: 65513-72-6
1-GLYCERYL N-[7-CHLORO-4-QUINOLYL]ANTHRANILATE HYDROCHLORIDE
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS65513-72-6
- Purity/Analytical Methods: >99.0%
65513-72-6 / 2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;hydrochloride
Basic Information
CAS
65513-72-6
Multi CAS
No
Molecular Formula
C19H18CL2N2O4
Molecular Weight
409.300000
Exact Mass
408.064362
InChI
InChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKey
CEUMONXVSJOJIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
107.1
TPSA
91.68
LogP / Solubility
WLOGP
3.56
MLOGP
3.16
XLogP3
3.56
Consensus LogP
3.43
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69
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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