2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

Introduction

CAS No. :	90098-04-7	MDL No. :	MFCD00866895
Formula :	C19H15ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALLWOAVDORUJLA-UHFFFAOYSA-N
M.W :	370.79	Pubchem ID :	5042
Synonyms :	OPC12759;Proamipide;Mucosta	Chemical Name :	2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.45
TPSA :	99.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0744 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0291 mg/ml ; 0.0000785 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000114 mg/ml ; 0.000000306 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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