Potassium 2-methoxy-2-oxoacetate

Introduction

CAS No. :	10304-09-3	MDL No. :	MFCD20922789
Formula :	C3H3KO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJNHYWHFXPPTJJ-UHFFFAOYSA-M
M.W :	142.15	Pubchem ID :	23683584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	17.65
TPSA :	66.43 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.65
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-2.09
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	32.6 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.3 mg/ml ; 0.0935 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	785.0 mg/ml ; 5.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P285-P304+P341-P305+P351+P338-P337+P313-P342+P311-P501	UN#:	2811
Hazard Statements:	H319-H334	Packing Group:	Ⅲ
GHS Pictogram:

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