Potassium 2-hydroxy-4-methoxybenzoate

Introduction

CAS No. :	152312-71-5	MDL No. :	MFCD13194966
Formula :	C8H7KO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRJKYHIIYRGTCC-UHFFFAOYSA-M
M.W :	206.24	Pubchem ID :	23683261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.97
TPSA :	69.59 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.48
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	-0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.564 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.185 mg/ml ; 0.000898 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	9.94 mg/ml ; 0.0482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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