2-(Nicotinamido)acetic acid

Introduction

CAS No. :	583-08-4	MDL No. :	MFCD00023578
Formula :	C8H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBSGKPYXQINNGF-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	68499
Synonyms :	Nicotinuric acid;Nicotinylglycine;NSC 71273;Nicotinoylglycine;NUA	Chemical Name :	2-(Nicotinamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.81
TPSA :	79.29 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	30.2 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	29.2 mg/ml ; 0.162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.84 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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