1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Introduction

CAS No. :	389-08-2	MDL No. :	MFCD00006884
Formula :	C12H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHWLWQUZZRMNGJ-UHFFFAOYSA-N
M.W :	232.24	Pubchem ID :	4421
Synonyms :	NSC 82174;WIN 18,320;Nalidixic Acid, Nevigramon, Neggram, Wintomylon, WIN 18,320	Chemical Name :	1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.0
TPSA :	72.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.784 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.685 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.248 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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