7-Methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Introduction

CAS No. :	77474-33-0	MDL No. :	MFCD09757470
Formula :	C11H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JUQPPCMGDXBUFQ-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	13223157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.02
TPSA :	79.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.04 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.653 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.167 mg/ml ; 0.000764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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