1,8-Naphthyridine-3-carboxylic acid

Introduction

CAS No. :	104866-53-7	MDL No. :	MFCD06254513
Formula :	C9H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CGXLVFZJJOXEDF-UHFFFAOYSA-N
M.W :	174.16	Pubchem ID :	4738391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.5
TPSA :	63.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.59 mg/ml ; 0.00911 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.23 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.349 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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