3-Carbamoylpyridine 1-oxide

Introduction

CAS No. :	1986-81-8	MDL No. :	MFCD00006202
Formula :	C6H6N2O2	Boiling Point :	-
Linear Structure Formula :	ONC5H4C(O)NH2	InChI Key :	USSFUVKEHXDAPM-UHFFFAOYSA-N
M.W :	138.12	Pubchem ID :	72661
Synonyms :	NSC 168416;1-oxynicotinamide;NSC 30531;Nicotinamide 1-oxide	Chemical Name :	3-Carbamoylpyridine 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 :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.7
TPSA :	68.55 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) :	-11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	-5.51
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.4
Solubility :	34500.0 mg/ml ; 249.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.73
Solubility :	7370000.0 mg/ml ; 53300.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	89.2 mg/ml ; 0.646 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:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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