2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate hydrochloride

Introduction

CAS No. :	65513-72-6	MDL No. :	MFCD00079327
Formula :	C19H18Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEUMONXVSJOJIH-UHFFFAOYSA-N
M.W :	409.26	Pubchem ID :	3085326
Synonyms :	Glafenin hydrochloride;Glafenine hydrochloride	Chemical Name :	2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.48
TPSA :	91.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00375 mg/ml ; 0.00000917 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000519 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000243 mg/ml ; 0.000000593 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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