Sodium 2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl phosphate

Introduction

CAS No. :	1256037-62-3	MDL No. :	MFCD31725038
Formula :	C16H11FNNa2O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	409.21	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium 2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl phosphate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.06
TPSA :	124.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-31.34
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	-4.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.113 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0616 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00333 mg/ml ; 0.00000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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