1-(Benzyloxy)-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Introduction

CAS No. :	210366-15-7	MDL No. :	MFCD20270106
Formula :	C13H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIUDQXNWTGQYIC-UHFFFAOYSA-N
M.W :	245.23	Pubchem ID :	15450555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.59
TPSA :	68.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.559 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.464 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.174 mg/ml ; 0.00071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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