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CAS 10440-42-3 glafenic acid molecular structure lightbox
CAS RN: 10440-42-3

glafenic acid

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  • Product code: starshine_CAS10440-42-3
  • Purity/Analytical Methods: >99.0%
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10440-42-3 / 2-[(7-chloroquinolin-4-yl)amino]benzoic acid

Glafenic acid | DTXSID50146462 | RefChem:143291

Standard CAS: 10440-42-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10440-42-3
Multi CAS
Yes
Molecular Formula
C16H11ClN2O2
Molecular Weight
298.720000
Exact Mass
298.050905
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC(=CC3=NC=C2)Cl
InChI
InChI=1S/C16H11ClN2O2/c17-10-5-6-11-14(7-8-18-15(11)9-10)19-13-4-2-1-3-12(13)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKey
HTKGKUISLUERQX-UHFFFAOYSA-N
Synonyms
Glafenic acid DTXSID50146462 RefChem:143291 DTXCID4068953 2-[(7-chloroquinolin-4-yl)amino]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.44
TPSA
62.22

LogP / Solubility

WLOGP
4.33
MLOGP
3.82
XLogP3
4.4
Consensus LogP
4.18
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
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
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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