4-Methoxy-6-nitroquinolin-2(1H)-one

Introduction

CAS No. :	934687-51-1	MDL No. :	MFCD26935969
Formula :	C10H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKAKTZMQMZMWKS-UHFFFAOYSA-N
M.W :	220.18	Pubchem ID :	75480713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.88
TPSA :	87.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.87 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.16 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.165 mg/ml ; 0.000752 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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