Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Introduction

CAS No. :	100491-29-0	MDL No. :	MFCD01863285
Formula :	C17H10ClF3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLSXYCZRMYCIMY-UHFFFAOYSA-N
M.W :	382.72	Pubchem ID :	1268243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.31
TPSA :	61.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00424 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.0035 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.0000608 mg/ml ; 0.000000159 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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