3-Carboxypyridine 1-oxide

Introduction

CAS No. :	2398-81-4	MDL No. :	MFCD00006201
Formula :	C6H5NO3	Boiling Point :	-
Linear Structure Formula :	C5H4N(O)COOH	InChI Key :	FJCFFCXMEXZEIM-UHFFFAOYSA-N
M.W :	139.11	Pubchem ID :	16976
Synonyms :		Chemical Name :	3-Carboxypyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.56
TPSA :	62.76 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	28.4 mg/ml ; 0.204 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	82.7 mg/ml ; 0.595 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	148.0 mg/ml ; 1.06 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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