(R)-Potassium 2-(4-hydroxyphenyl)-2-((4-methoxy-4-oxobut-2-en-2-yl)amino)acetate

Introduction

CAS No. :	69416-61-1	MDL No. :	MFCD00038571
Formula :	C13H14KNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	303.35	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.72
TPSA :	98.69 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.79
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-1.55
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	-1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.354 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0376 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	4.27 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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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