Ethyl 7-(furan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

Introduction

CAS No. :	102269-47-6	MDL No. :	N/A
Formula :	C16H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BASZITAWPSSUBG-UHFFFAOYSA-N
M.W :	283.27	Pubchem ID :	13572869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.36
TPSA :	72.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0766 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0372 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000433 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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