Sodium Isonicotinate

Introduction

CAS No. :	16887-79-9	MDL No. :	MFCD00064868
Formula :	C6H4NNaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PVXCGWNPDFFPOV-UHFFFAOYSA-M
M.W :	145.09	Pubchem ID :	23662338
Synonyms :

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 :	0.0
Molar Refractivity :	29.25
TPSA :	53.02 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.95
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	-1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.96 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	14.6 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.44 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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