Sodium 2-(6-methylpyridin-2-yl)acetate

Introduction

CAS No. :	1416351-80-8	MDL No. :	MFCD22421587
Formula :	C8H8NNaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODMBIOQJFCXTLC-UHFFFAOYSA-M
M.W :	173.14	Pubchem ID :	66570666
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 :	38.81
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.93
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	-1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.12 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.24 mg/ml ; 0.0361 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.17 mg/ml ; 0.00673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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