Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	71083-06-2	MDL No. :	MFCD00052242
Formula :	C12H10FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPUYCZQHTGRPNE-UHFFFAOYSA-N
M.W :	235.21	Pubchem ID :	707160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.61
TPSA :	59.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.33 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.257 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00992 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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