Sodium 2-(pyridin-2-yl)propanoate

Introduction

CAS No. :	1803598-27-7	MDL No. :	MFCD28118584
Formula :	C8H8NNaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWSJRIIGONCIIK-UHFFFAOYSA-M
M.W :	173.14	Pubchem ID :	86811828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.65
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.15
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	-1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.22 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.16 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.64 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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