Sodium 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Introduction

CAS No. :	3374-05-8	MDL No. :	MFCD00064376
Formula :	C12H11N2NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROKRAUFZFDQWLE-UHFFFAOYSA-M
M.W :	254.22	Pubchem ID :	3864541
Synonyms :		Chemical Name :	Sodium 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.05
TPSA :	75.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.64
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	-1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.663 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.654 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.272 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P285-P301+P312-P302+P352-P304+P341-P321-P330-P333+P313-P342+P311-P363-P501	UN#:	2811
Hazard Statements:	H302-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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